BindingDB_50143314_mol_1

Vconf v2.0 Academic SN VC001-00000579
 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3820   -1.5380    0.2030 N   0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.4610    0.3290 C   0  0  1  0  0  0  0  0  0  0  0
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   -4.9210   -1.4100   -1.4510 N   0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.5560   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -2.2220   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0
    0.1710   -2.0470    1.5560 C   0  0  2  0  0  0  0  0  0  0  0
   -1.3340   -2.3550    1.5710 C   0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -1.0680   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.3240    1.5160 C   0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -2.4020   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -2.7410   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -2.5930   -3.7050 Cl  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.8120    2.4160 C   0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.2300   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.1500   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -0.5150    1.4500 H   0  0  0  0  0  0  0  0  0  0  0
    0.7890   -2.9110    1.8020 H   0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.3160    1.0880 H   0  0  0  0  0  0  0  0  0  0  0
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   -0.7830    0.9280    2.0130 H   0  0  0  0  0  0  0  0  0  0  0
    0.8080    0.9490    1.1890 H   0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.7810   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -3.3550   -3.2080 H   0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.8430    3.3670 H   0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.7200    2.5810 H   0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  7  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4  6  1  0  0  0  0
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 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198606

> <Ligand InChI>
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

> <Ligand InChI Key>
NLPRAJRHRHZCQQ-IVZWLZJFSA-N

> <BindingDB MonomerID>
50143314

> <BindingDB Ligand Name>
(+)-Epibatidine::(-)-epibatidine::(1R,2R,4S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane::2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane (epibatidine)::CHEMBL298826::EPIBATIDINE

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 7.4

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50143314

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50143314&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>
EPJ

> <PDB ID(s) for Ligand-Target Complex>
7KOQ,7KOX,2BYQ,3SQ6,5FJV

> <PubChem CID of Ligand>
854023

> <PubChem SID of Ligand>
104032508

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>
CHEMBL298826

> <DrugBank ID of Ligand>
DB07720

> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>


> <ZINC ID of Ligand>


> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
Nicotine-D

Vconf v2.1
 26 27  0  0  0  0  0  0  0  0999 V2000
    0.3930   -0.5470    0.6530 C   0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.1200    0.8390 C   0  0  1  0  0  0  0  0  0  0  0
    1.5080   -1.3780    0.4230 C   0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.8430    0.7160 C   0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.6830    2.1060 N   0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.6960   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.8270    0.2580 C   0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.3490    0.5520 N   0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -0.9210    1.9090 C   0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.4310    3.2710 C   0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.4450    0.4810 C   0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.5660    0.3270 C   0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.2130    0.8280 H   0  0  0  0  0  0  0  0  0  0  0
    1.3880   -2.3900    0.3760 H   0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.4750    0.8870 H   0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2180   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -1.5000   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.4290    0.0910 H   0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -1.9850    1.9870 H   0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -0.3540    2.6270 H   0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -1.1020    4.1690 H   0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.5030    3.1380 H   0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -1.2380    3.3990 H   0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.0010    0.0290 H   0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.6220    0.4850 H   0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.9890    0.2090 H   0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198607

> <Ligand InChI>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

> <Ligand InChI Key>
SNICXCGAKADSCV-JTQLQIEISA-N

> <BindingDB MonomerID>
82070

> <BindingDB Ligand Name>
CAS_29790-52-1::NICOTINE-L (BASE)::Nicotine-D salicylate::US10667515, Compound (S)-nicotine::US9303017, Nicotine

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 280

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=82070

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=82070&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>
NCT

> <PDB ID(s) for Ligand-Target Complex>
6CNK,6CNJ,6PV7,7BNE,7KHO,5O87,6C71,1P2Y,1UW6,5KXI,4EJG,7QL5,7KHN,1P7R,7U61,2YK1,4EJJ

> <PubChem CID of Ligand>
89594

> <PubChem SID of Ligand>
131342644

> <ChEBI ID of Ligand>
17688

> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>
C00745

> <ZINC ID of Ligand>
ZINC00391812

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_91593_mol_1

Vconf v2.0 Academic SN VC001-00000579
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    1.6480   -3.0140   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0
    2.6810   -3.1550    0.8390 C   0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -1.9990   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0
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    0.7590   -2.7170   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.5920   -4.2380 C   0  0  0  0  0  0  0  0  0  0  0
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   -1.2640   -3.8780   -5.8920 H   0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.8910   -5.3780 H   0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.8380   -6.1820 H   0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.8270   -4.0890 H   0  0  0  0  0  0  0  0  0  0  0
    1.7550   -1.0990   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0
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  4 27  1  0  0  0  0
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  5  8  2  0  0  0  0
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 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198608

> <Ligand InChI>
InChI=1S/C19H18N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3-9,11-13H,10H2,1-2H3/b15-11+

> <Ligand InChI Key>
AWGVUJRRWUIIST-RVDMUPIBSA-N

> <BindingDB MonomerID>
91593

> <BindingDB Ligand Name>
DMXB-A

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 100

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=91593

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=91593&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
57340826

> <PubChem SID of Ligand>
136353135

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>


> <ZINC ID of Ligand>
ZINC89468973

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_91594_mol_1

Vconf v2.0 Academic SN VC001-00000579
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.2230    0.4330    1.3090 O   0  0  0  0  0  0  0  0  0  0  0
    2.0140    0.7230    1.1580 C   0  0  0  0  0  0  0  0  0  0  0
    1.1040   -0.2800    0.7790 C   0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.6340    0.6020 C   0  0  0  0  0  0  0  0  0  0  0
    0.2950   -2.3050    0.2510 N   0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -1.4410    0.1830 C   0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.1650    0.5010 C   0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.9380    0.4800 C   0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.7260    0.1480 C   0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.5690   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.6690   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.0040    1.3680 O   0  0  0  0  0  0  0  0  0  0  0
    2.5210    3.0440    1.6980 C   0  0  1  0  0  0  0  0  0  0  0
    1.8170    4.4080    1.5320 C   0  0  0  0  0  0  0  0  0  0  0
    1.0380    4.8360    2.7940 C   0  0  2  0  0  0  0  0  0  0  0
    2.0090    4.8950    3.8970 N   0  0  0  0  0  0  0  0  0  0  0
    1.4900    5.6540    5.0510 C   0  0  0  0  0  0  0  0  0  0  0
    0.5670    5.8040    2.6200 H   0  0  0  0  0  0  0  0  0  0  0
   -0.0020    3.7850    3.2150 C   0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.8500    4.1510 C   0  0  0  0  0  0  0  0  0  0  0
    2.1800    3.4680    4.2080 C   0  0  1  0  0  0  0  0  0  0  0
    3.1050    2.8850    3.1240 C   0  0  0  0  0  0  0  0  0  0  0
    2.3270   -2.0550    0.7260 H   0  0  0  0  0  0  0  0  0  0  0
    0.2420   -3.2580    0.0740 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7960    1.8770    0.6900 H   0  0  0  0  0  0  0  0  0  0  0
   -3.1300    1.5160    0.1280 H   0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -0.7090   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -2.6060   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0
    3.3440    3.0090    0.9810 H   0  0  0  0  0  0  0  0  0  0  0
    1.1360    4.3640    0.6820 H   0  0  0  0  0  0  0  0  0  0  0
    2.5740    5.1660    1.3290 H   0  0  0  0  0  0  0  0  0  0  0
    2.2270    5.6350    5.8550 H   0  0  0  0  0  0  0  0  0  0  0
    1.3220    6.6900    4.7560 H   0  0  0  0  0  0  0  0  0  0  0
    0.5540    5.2320    5.4180 H   0  0  0  0  0  0  0  0  0  0  0
   -0.8150    4.2650    3.7600 H   0  0  0  0  0  0  0  0  0  0  0
   -0.4010    3.2520    2.3540 H   0  0  0  0  0  0  0  0  0  0  0
    0.3190    2.8610    5.1420 H   0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.8300    3.7670 H   0  0  0  0  0  0  0  0  0  0  0
    2.6310    3.3210    5.1910 H   0  0  0  0  0  0  0  0  0  0  0
    3.2930    1.8340    3.3410 H   0  0  0  0  0  0  0  0  0  0  0
    4.0560    3.4170    3.1680 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 21 16  1  6  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198609

> <Ligand InChI>
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12?,13+/m0/s1

> <Ligand InChI Key>
ZNRGQMMCGHDTEI-IAMFDIQRSA-N

> <BindingDB MonomerID>
91594

> <BindingDB Ligand Name>
Tropisetron

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 109

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=91594

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=91594&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
57174031

> <PubChem SID of Ligand>
136353136

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>
C02089

> <ZINC ID of Ligand>
ZINC18130447

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_50161764_mol_1

Vconf v2.0 Academic SN VC001-00000579
 35 37  0  0  0  0  0  0  0  0999 V2000
    9.0420  -21.1290    0.2450 C   0  0  0  0  0  0  0  0  0  0  0
   10.1510  -22.1780    0.4380 C   0  0  1  0  0  0  0  0  0  0  0
    9.1060  -20.1050    1.3990 C   0  0  0  0  0  0  0  0  0  0  0
   11.5010  -21.4380    0.4280 C   0  0  0  0  0  0  0  0  0  0  0
    9.9400  -22.8350    1.8170 C   0  0  2  0  0  0  0  0  0  0  0
   10.2360  -20.3920    2.3120 N   0  0  0  0  0  0  0  0  0  0  0
   11.5010  -20.3710    1.5430 C   0  0  0  0  0  0  0  0  0  0  0
   10.0570  -21.7370    2.9060 C   0  0  0  0  0  0  0  0  0  0  0
   13.7670  -27.8110    3.4800 C   0  0  0  0  0  0  0  0  0  0  0
   12.5550  -27.8760    4.1910 C   0  0  0  0  0  0  0  0  0  0  0
   11.5980  -26.8560    4.0480 C   0  0  0  0  0  0  0  0  0  0  0
   11.8310  -25.7560    3.1920 C   0  0  0  0  0  0  0  0  0  0  0
   13.0540  -25.7040    2.4850 C   0  0  0  0  0  0  0  0  0  0  0
   14.0130  -26.7210    2.6260 C   0  0  0  0  0  0  0  0  0  0  0
   14.9200  -29.0360    3.6520 Cl  0  0  0  0  0  0  0  0  0  0  0
   10.8630  -24.7340    3.0550 C   0  0  0  0  0  0  0  0  0  0  0
   10.8850  -23.8830    2.0010 N   0  0  0  0  0  0  0  0  0  0  0
    9.9570  -24.6010    3.9110 O   0  0  0  0  0  0  0  0  0  0  0
    8.0680  -21.6200    0.2420 H   0  0  0  0  0  0  0  0  0  0  0
    9.1830  -20.6180   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0
   10.1120  -22.9230   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0
    9.2230  -19.1030    0.9850 H   0  0  0  0  0  0  0  0  0  0  0
    8.1720  -20.1370    1.9610 H   0  0  0  0  0  0  0  0  0  0  0
   12.3130  -22.1460    0.5950 H   0  0  0  0  0  0  0  0  0  0  0
   11.6450  -20.9560   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0
    8.9340  -23.2580    1.8430 H   0  0  0  0  0  0  0  0  0  0  0
   12.3380  -20.5570    2.2190 H   0  0  0  0  0  0  0  0  0  0  0
   11.6350  -19.3840    1.0980 H   0  0  0  0  0  0  0  0  0  0  0
    9.1500  -21.7430    3.5130 H   0  0  0  0  0  0  0  0  0  0  0
   10.9030  -21.9450    3.5630 H   0  0  0  0  0  0  0  0  0  0  0
   12.3610  -28.6610    4.8150 H   0  0  0  0  0  0  0  0  0  0  0
   10.7250  -26.9240    4.5740 H   0  0  0  0  0  0  0  0  0  0  0
   13.2600  -24.9200    1.8630 H   0  0  0  0  0  0  0  0  0  0  0
   14.8890  -26.6590    2.1050 H   0  0  0  0  0  0  0  0  0  0  0
   11.5690  -24.0050    1.3270 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198610

> <Ligand InChI>
InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1

> <Ligand InChI Key>
WECKJONDRAUFDD-ZDUSSCGKSA-N

> <BindingDB MonomerID>
50161764

> <BindingDB Ligand Name>
(R)-4-chloro-N-(quinuclidin-3-yl)benzamide::(R)-4-chloro-N-(quinuclidin-8-yl)benzamide::CHEMBL177611::N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-4-chloro-benzamide::PNU-282987::PNU282987

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 33000

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50161764

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50161764&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
9795278

> <PubChem SID of Ligand>
104048069

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>
CHEMBL177611

> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>
3988

> <KEGG ID of Ligand>


> <ZINC ID of Ligand>


> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_50190786_mol_1

Vconf v2.0 Academic SN VC001-00000579
 37 40  0  0  0  0  0  0  0  0999 V2000
    0.7750  -11.0390   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0
    0.3050   -9.7520    0.5160 N   0  0  0  0  0  0  0  0  0  0  0
    6.5100  -12.2310    3.5060 C   0  0  0  0  0  0  0  0  0  0  0
    5.2930  -11.6460    3.3380 N   0  0  0  0  0  0  0  0  0  0  0
    5.0420  -10.3180    3.5440 C   0  0  0  0  0  0  0  0  0  0  0
    6.1020   -9.4780    3.9590 C   0  0  0  0  0  0  0  0  0  0  0
    3.7400   -9.8230    3.3380 C   0  0  0  0  0  0  0  0  0  0  0
    2.7630  -10.6670    2.9360 N   0  0  0  0  0  0  0  0  0  0  0
    3.4690   -8.6120    3.5170 O   0  0  0  0  0  0  0  0  0  0  0
    1.4170  -10.2640    2.7070 C   0  0  2  0  0  0  0  0  0  0  0
    0.5460  -11.5010    2.4120 C   0  0  1  0  0  0  0  0  0  0  0
   -0.9120  -11.0280    2.2870 C   0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -9.9590    1.1770 C   0  0  0  0  0  0  0  0  0  0  0
    1.2890   -9.2790    1.5170 C   0  0  0  0  0  0  0  0  0  0  0
    0.9610  -12.1020    1.0560 C   0  0  0  0  0  0  0  0  0  0  0
    7.5770  -11.4230    3.9170 C   0  0  0  0  0  0  0  0  0  0  0
    7.3620  -10.0670    4.1360 C   0  0  0  0  0  0  0  0  0  0  0
    8.5780   -9.5310    4.5270 C   0  0  0  0  0  0  0  0  0  0  0
    9.4860  -10.5870    4.5290 C   0  0  0  0  0  0  0  0  0  0  0
    8.8710  -11.7390    4.1560 O   0  0  0  0  0  0  0  0  0  0  0
    1.7250  -10.8820   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0
    0.0480  -11.4000   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0
    6.6410  -13.2290    3.3380 H   0  0  0  0  0  0  0  0  0  0  0
    5.9620   -8.4800    4.1240 H   0  0  0  0  0  0  0  0  0  0  0
    2.9940  -11.6010    2.8150 H   0  0  0  0  0  0  0  0  0  0  0
    1.0350   -9.7850    3.6110 H   0  0  0  0  0  0  0  0  0  0  0
    0.6390  -12.2420    3.2070 H   0  0  0  0  0  0  0  0  0  0  0
   -1.2430  -10.6030    3.2360 H   0  0  0  0  0  0  0  0  0  0  0
   -1.5520  -11.8750    2.0370 H   0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -9.0160    1.6110 H   0  0  0  0  0  0  0  0  0  0  0
   -1.7380  -10.2740    0.4340 H   0  0  0  0  0  0  0  0  0  0  0
    2.2550   -9.1520    1.0250 H   0  0  0  0  0  0  0  0  0  0  0
    0.9750   -8.3050    1.8960 H   0  0  0  0  0  0  0  0  0  0  0
    2.0050  -12.4150    1.0940 H   0  0  0  0  0  0  0  0  0  0  0
    0.3400  -12.9720    0.8360 H   0  0  0  0  0  0  0  0  0  0  0
    8.7720   -8.5580    4.7650 H   0  0  0  0  0  0  0  0  0  0  0
   10.4730  -10.5060    4.7740 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  1  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198611

> <Ligand InChI>
InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1

> <Ligand InChI Key>
IPKZCLGGYKRDES-ZDUSSCGKSA-N

> <BindingDB MonomerID>
50190786

> <BindingDB Ligand Name>
(R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carboxamide::CHEMBL214268::N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide::PHA-543613::PHA543613

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 15000

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50190786

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50190786&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
9930121

> <PubChem SID of Ligand>
104073971

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>
CHEMBL214268

> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>
3998

> <KEGG ID of Ligand>


> <ZINC ID of Ligand>
ZINC34034921

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_91595_mol_1

Vconf v2.0 Academic SN VC001-00000579
 41 44  0  0  0  0  0  0  0  0999 V2000
    6.0700   -1.0570   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.8210    0.4870 C   0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.3070    0.9820 C   0  0  0  0  0  0  0  0  0  0  0
    3.2130   -2.0480    1.8920 C   0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.5360    2.3720 C   0  0  0  0  0  0  0  0  0  0  0
    1.5460   -0.2750    1.9510 C   0  0  0  0  0  0  0  0  0  0  0
    0.3630    0.2190    2.4190 O   0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.3370    1.7430 C   0  0  0  0  0  0  0  0  0  0  0
    0.8630    2.3630    1.3910 C   0  0  0  0  0  0  0  0  0  0  0
    1.9090    1.7180    0.6510 O   0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.4860    1.0600 C   0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.0330    0.5750 C   0  0  0  0  0  0  0  0  0  0  0
    5.5010   -3.1460    0.5500 N   0  0  0  0  0  0  0  0  0  0  0
    6.7050   -3.7210    0.0570 C   0  0  1  0  0  0  0  0  0  0  0
    7.9510   -3.2670    0.8600 C   0  0  0  0  0  0  0  0  0  0  0
    8.7260   -4.4240    1.3670 N   0  0  0  0  0  0  0  0  0  0  0
    9.1190   -5.2870    0.2290 C   0  0  0  0  0  0  0  0  0  0  0
    7.8840   -5.8330   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0
    6.6110   -5.2580    0.1260 C   0  0  1  0  0  0  0  0  0  0  0
    6.5900   -5.7000    1.6010 C   0  0  0  0  0  0  0  0  0  0  0
    7.8750   -5.2010    2.2960 C   0  0  0  0  0  0  0  0  0  0  0
    3.5190   -2.9670    2.2150 H   0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.0840    3.0260 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.9950    0.8230 H   0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.7980    2.3840 H   0  0  0  0  0  0  0  0  0  0  0
    1.2750    2.7770    2.3130 H   0  0  0  0  0  0  0  0  0  0  0
    0.4370    3.1700    0.7950 H   0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.5270   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0
    4.8350   -3.7380    0.9310 H   0  0  0  0  0  0  0  0  0  0  0
    6.8300   -3.4340   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0
    7.6500   -2.6490    1.7070 H   0  0  0  0  0  0  0  0  0  0  0
    8.5890   -2.6640    0.2130 H   0  0  0  0  0  0  0  0  0  0  0
    9.7330   -4.7100   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0
    9.7140   -6.1230    0.5990 H   0  0  0  0  0  0  0  0  0  0  0
    7.9290   -5.5400   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0
    7.8660   -6.9220   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0
    5.7240   -5.6170   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0
    6.5430   -6.7880    1.6550 H   0  0  0  0  0  0  0  0  0  0  0
    5.7150   -5.2830    2.1000 H   0  0  0  0  0  0  0  0  0  0  0
    8.4380   -6.0570    2.6710 H   0  0  0  0  0  0  0  0  0  0  0
    7.6020   -4.5720    3.1460 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 28  1  0  0  0  0
 14 13  1  1  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198612

> <Ligand InChI>
InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)/t13-/m0/s1

> <Ligand InChI Key>
LUVXHMJTVXZFPD-ZDUSSCGKSA-N

> <BindingDB MonomerID>
91595

> <BindingDB Ligand Name>
PHA568487

> <Target Name>
Soluble acetylcholine receptor

> <Target Source Organism According to Curator or DataSource>


> <Ki (nM)>
 33000

> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>


> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=91595

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5078&target=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=91595&enzyme=Soluble+acetylcholine+receptor&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
9932000

> <PubChem SID of Ligand>
136353137

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>


> <ZINC ID of Ligand>
ZINC35636071

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MLVSVYLALLVACVGQAHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD

> <PDB ID(s) of Target Chain>
2X00,5LXB,7EGR

> <UniProt (SwissProt) Recommended Name of Target Chain>


> <UniProt (SwissProt) Entry Name of Target Chain>


> <UniProt (SwissProt) Primary ID of Target Chain>


> <UniProt (SwissProt) Secondary ID(s) of Target Chain>


> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>
Soluble acetylcholine receptor

> <UniProt (TrEMBL) Entry Name of Target Chain>
Q8WSF8_APLCA

> <UniProt (TrEMBL) Primary ID of Target Chain>
Q8WSF8

> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_50143314_mol_1

Vconf v2.0 Academic SN VC001-00000579
 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3820   -1.5380    0.2030 N   0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.4610    0.3290 C   0  0  1  0  0  0  0  0  0  0  0
   -1.9020   -1.1710    0.7650 C   0  0  1  0  0  0  0  0  0  0  0
   -4.9210   -1.4100   -1.4510 N   0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.5560   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -2.2220   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0
    0.1710   -2.0470    1.5560 C   0  0  2  0  0  0  0  0  0  0  0
   -1.3340   -2.3550    1.5710 C   0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -1.0680   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.3240    1.5160 C   0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -2.4020   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -2.7410   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -2.5930   -3.7050 Cl  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.8120    2.4160 C   0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.2300   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.1500   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -0.5150    1.4500 H   0  0  0  0  0  0  0  0  0  0  0
    0.7890   -2.9110    1.8020 H   0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.3160    1.0880 H   0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -2.3660    2.5900 H   0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -0.4520    0.3120 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.9280    2.0130 H   0  0  0  0  0  0  0  0  0  0  0
    0.8080    0.9490    1.1890 H   0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.7810   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -3.3550   -3.2080 H   0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.8430    3.3670 H   0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.7200    2.5810 H   0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  7  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  1  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198613

> <Ligand InChI>
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

> <Ligand InChI Key>
NLPRAJRHRHZCQQ-IVZWLZJFSA-N

> <BindingDB MonomerID>
50143314

> <BindingDB Ligand Name>
(+)-Epibatidine::(-)-epibatidine::(1R,2R,4S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane::2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane (epibatidine)::CHEMBL298826::EPIBATIDINE

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 28

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50143314

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50143314&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>
EPJ

> <PDB ID(s) for Ligand-Target Complex>
7KOQ,7KOX,2BYQ,3SQ6,5FJV

> <PubChem CID of Ligand>
854023

> <PubChem SID of Ligand>
104032508

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>
CHEMBL298826

> <DrugBank ID of Ligand>
DB07720

> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>


> <ZINC ID of Ligand>


> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
Nicotine-D

Vconf v2.1
 26 27  0  0  0  0  0  0  0  0999 V2000
    0.3930   -0.5470    0.6530 C   0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.1200    0.8390 C   0  0  1  0  0  0  0  0  0  0  0
    1.5080   -1.3780    0.4230 C   0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.8430    0.7160 C   0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.6830    2.1060 N   0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.6960   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.8270    0.2580 C   0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.3490    0.5520 N   0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -0.9210    1.9090 C   0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.4310    3.2710 C   0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.4450    0.4810 C   0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.5660    0.3270 C   0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.2130    0.8280 H   0  0  0  0  0  0  0  0  0  0  0
    1.3880   -2.3900    0.3760 H   0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.4750    0.8870 H   0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2180   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -1.5000   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.4290    0.0910 H   0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -1.9850    1.9870 H   0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -0.3540    2.6270 H   0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -1.1020    4.1690 H   0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.5030    3.1380 H   0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -1.2380    3.3990 H   0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.0010    0.0290 H   0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.6220    0.4850 H   0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.9890    0.2090 H   0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198614

> <Ligand InChI>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

> <Ligand InChI Key>
SNICXCGAKADSCV-JTQLQIEISA-N

> <BindingDB MonomerID>
82070

> <BindingDB Ligand Name>
CAS_29790-52-1::NICOTINE-L (BASE)::Nicotine-D salicylate::US10667515, Compound (S)-nicotine::US9303017, Nicotine

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 740

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=82070

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=82070&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>
NCT

> <PDB ID(s) for Ligand-Target Complex>
6CNK,6CNJ,6PV7,7BNE,7KHO,5O87,6C71,1P2Y,1UW6,5KXI,4EJG,7QL5,7KHN,1P7R,7U61,2YK1,4EJJ

> <PubChem CID of Ligand>
89594

> <PubChem SID of Ligand>
131342644

> <ChEBI ID of Ligand>
17688

> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>
C00745

> <ZINC ID of Ligand>
ZINC00391812

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_91593_mol_1

Vconf v2.0 Academic SN VC001-00000579
 41 43  0  0  0  0  0  0  0  0999 V2000
    0.0700    0.5150    3.3780 C   0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.5060    2.2290 O   0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.3330    1.1700 C   0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.2600    1.0950 C   0  0  0  0  0  0  0  0  0  0  0
    0.6360   -2.0990   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0
    1.6480   -3.0140   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0
    2.6810   -3.1550    0.8390 C   0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -1.9990   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.8100   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0
    0.7590   -2.7170   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.5920   -4.2380 C   0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -4.6900   -4.3670 C   0  0  0  0  0  0  0  0  0  0  0
    0.1520   -5.8390   -3.5750 C   0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -6.9490   -3.7140 C   0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -6.8950   -4.6570 C   0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -5.7800   -5.4110 N   0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -4.6920   -5.2990 C   0  0  0  0  0  0  0  0  0  0  0
    1.6240   -3.4370   -5.1980 N   0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.4300   -5.2870 C   0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.5610   -4.1400 C   0  0  0  0  0  0  0  0  0  0  0
    1.7020   -1.7300   -3.1460 C   0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.0800   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.2520    0.1040 C   0  0  0  0  0  0  0  0  0  0  0
   -0.2970    1.2620    4.0820 H   0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.4620    3.8640 H   0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.7720    3.0910 H   0  0  0  0  0  0  0  0  0  0  0
    1.1440   -1.3260    1.8660 H   0  0  0  0  0  0  0  0  0  0  0
    3.3680   -3.9360    0.5140 H   0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.2200    0.9430 H   0  0  0  0  0  0  0  0  0  0  0
    2.2540   -3.4400    1.8020 H   0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -3.5130   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0
    0.9100   -5.8690   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -7.7810   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -7.6910   -4.7760 H   0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -3.8780   -5.8920 H   0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.8910   -5.3780 H   0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.8380   -6.1820 H   0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.8270   -4.0890 H   0  0  0  0  0  0  0  0  0  0  0
    1.7550   -1.0990   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -1.0080   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.4140    0.1480 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198615

> <Ligand InChI>
InChI=1S/C19H18N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3-9,11-13H,10H2,1-2H3/b15-11+

> <Ligand InChI Key>
AWGVUJRRWUIIST-RVDMUPIBSA-N

> <BindingDB MonomerID>
91593

> <BindingDB Ligand Name>
DMXB-A

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 2400

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=91593

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=91593&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
57340826

> <PubChem SID of Ligand>
136353135

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>


> <ZINC ID of Ligand>
ZINC89468973

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_91594_mol_1

Vconf v2.0 Academic SN VC001-00000579
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.2230    0.4330    1.3090 O   0  0  0  0  0  0  0  0  0  0  0
    2.0140    0.7230    1.1580 C   0  0  0  0  0  0  0  0  0  0  0
    1.1040   -0.2800    0.7790 C   0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.6340    0.6020 C   0  0  0  0  0  0  0  0  0  0  0
    0.2950   -2.3050    0.2510 N   0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -1.4410    0.1830 C   0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.1650    0.5010 C   0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.9380    0.4800 C   0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.7260    0.1480 C   0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.5690   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.6690   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.0040    1.3680 O   0  0  0  0  0  0  0  0  0  0  0
    2.5210    3.0440    1.6980 C   0  0  1  0  0  0  0  0  0  0  0
    1.8170    4.4080    1.5320 C   0  0  0  0  0  0  0  0  0  0  0
    1.0380    4.8360    2.7940 C   0  0  2  0  0  0  0  0  0  0  0
    2.0090    4.8950    3.8970 N   0  0  0  0  0  0  0  0  0  0  0
    1.4900    5.6540    5.0510 C   0  0  0  0  0  0  0  0  0  0  0
    0.5670    5.8040    2.6200 H   0  0  0  0  0  0  0  0  0  0  0
   -0.0020    3.7850    3.2150 C   0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.8500    4.1510 C   0  0  0  0  0  0  0  0  0  0  0
    2.1800    3.4680    4.2080 C   0  0  1  0  0  0  0  0  0  0  0
    3.1050    2.8850    3.1240 C   0  0  0  0  0  0  0  0  0  0  0
    2.3270   -2.0550    0.7260 H   0  0  0  0  0  0  0  0  0  0  0
    0.2420   -3.2580    0.0740 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7960    1.8770    0.6900 H   0  0  0  0  0  0  0  0  0  0  0
   -3.1300    1.5160    0.1280 H   0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -0.7090   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -2.6060   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0
    3.3440    3.0090    0.9810 H   0  0  0  0  0  0  0  0  0  0  0
    1.1360    4.3640    0.6820 H   0  0  0  0  0  0  0  0  0  0  0
    2.5740    5.1660    1.3290 H   0  0  0  0  0  0  0  0  0  0  0
    2.2270    5.6350    5.8550 H   0  0  0  0  0  0  0  0  0  0  0
    1.3220    6.6900    4.7560 H   0  0  0  0  0  0  0  0  0  0  0
    0.5540    5.2320    5.4180 H   0  0  0  0  0  0  0  0  0  0  0
   -0.8150    4.2650    3.7600 H   0  0  0  0  0  0  0  0  0  0  0
   -0.4010    3.2520    2.3540 H   0  0  0  0  0  0  0  0  0  0  0
    0.3190    2.8610    5.1420 H   0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.8300    3.7670 H   0  0  0  0  0  0  0  0  0  0  0
    2.6310    3.3210    5.1910 H   0  0  0  0  0  0  0  0  0  0  0
    3.2930    1.8340    3.3410 H   0  0  0  0  0  0  0  0  0  0  0
    4.0560    3.4170    3.1680 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 21 16  1  6  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198616

> <Ligand InChI>
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12?,13+/m0/s1

> <Ligand InChI Key>
ZNRGQMMCGHDTEI-IAMFDIQRSA-N

> <BindingDB MonomerID>
91594

> <BindingDB Ligand Name>
Tropisetron

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 92

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=91594

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=91594&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
57174031

> <PubChem SID of Ligand>
136353136

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>
C02089

> <ZINC ID of Ligand>
ZINC18130447

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_50161764_mol_1

Vconf v2.0 Academic SN VC001-00000579
 35 37  0  0  0  0  0  0  0  0999 V2000
    9.0420  -21.1290    0.2450 C   0  0  0  0  0  0  0  0  0  0  0
   10.1510  -22.1780    0.4380 C   0  0  1  0  0  0  0  0  0  0  0
    9.1060  -20.1050    1.3990 C   0  0  0  0  0  0  0  0  0  0  0
   11.5010  -21.4380    0.4280 C   0  0  0  0  0  0  0  0  0  0  0
    9.9400  -22.8350    1.8170 C   0  0  2  0  0  0  0  0  0  0  0
   10.2360  -20.3920    2.3120 N   0  0  0  0  0  0  0  0  0  0  0
   11.5010  -20.3710    1.5430 C   0  0  0  0  0  0  0  0  0  0  0
   10.0570  -21.7370    2.9060 C   0  0  0  0  0  0  0  0  0  0  0
   13.7670  -27.8110    3.4800 C   0  0  0  0  0  0  0  0  0  0  0
   12.5550  -27.8760    4.1910 C   0  0  0  0  0  0  0  0  0  0  0
   11.5980  -26.8560    4.0480 C   0  0  0  0  0  0  0  0  0  0  0
   11.8310  -25.7560    3.1920 C   0  0  0  0  0  0  0  0  0  0  0
   13.0540  -25.7040    2.4850 C   0  0  0  0  0  0  0  0  0  0  0
   14.0130  -26.7210    2.6260 C   0  0  0  0  0  0  0  0  0  0  0
   14.9200  -29.0360    3.6520 Cl  0  0  0  0  0  0  0  0  0  0  0
   10.8630  -24.7340    3.0550 C   0  0  0  0  0  0  0  0  0  0  0
   10.8850  -23.8830    2.0010 N   0  0  0  0  0  0  0  0  0  0  0
    9.9570  -24.6010    3.9110 O   0  0  0  0  0  0  0  0  0  0  0
    8.0680  -21.6200    0.2420 H   0  0  0  0  0  0  0  0  0  0  0
    9.1830  -20.6180   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0
   10.1120  -22.9230   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0
    9.2230  -19.1030    0.9850 H   0  0  0  0  0  0  0  0  0  0  0
    8.1720  -20.1370    1.9610 H   0  0  0  0  0  0  0  0  0  0  0
   12.3130  -22.1460    0.5950 H   0  0  0  0  0  0  0  0  0  0  0
   11.6450  -20.9560   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0
    8.9340  -23.2580    1.8430 H   0  0  0  0  0  0  0  0  0  0  0
   12.3380  -20.5570    2.2190 H   0  0  0  0  0  0  0  0  0  0  0
   11.6350  -19.3840    1.0980 H   0  0  0  0  0  0  0  0  0  0  0
    9.1500  -21.7430    3.5130 H   0  0  0  0  0  0  0  0  0  0  0
   10.9030  -21.9450    3.5630 H   0  0  0  0  0  0  0  0  0  0  0
   12.3610  -28.6610    4.8150 H   0  0  0  0  0  0  0  0  0  0  0
   10.7250  -26.9240    4.5740 H   0  0  0  0  0  0  0  0  0  0  0
   13.2600  -24.9200    1.8630 H   0  0  0  0  0  0  0  0  0  0  0
   14.8890  -26.6590    2.1050 H   0  0  0  0  0  0  0  0  0  0  0
   11.5690  -24.0050    1.3270 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198617

> <Ligand InChI>
InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1

> <Ligand InChI Key>
WECKJONDRAUFDD-ZDUSSCGKSA-N

> <BindingDB MonomerID>
50161764

> <BindingDB Ligand Name>
(R)-4-chloro-N-(quinuclidin-3-yl)benzamide::(R)-4-chloro-N-(quinuclidin-8-yl)benzamide::CHEMBL177611::N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-4-chloro-benzamide::PNU-282987::PNU282987

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 40

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50161764

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50161764&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
9795278

> <PubChem SID of Ligand>
104048069

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>
CHEMBL177611

> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>
3988

> <KEGG ID of Ligand>


> <ZINC ID of Ligand>


> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_50190786_mol_1

Vconf v2.0 Academic SN VC001-00000579
 37 40  0  0  0  0  0  0  0  0999 V2000
    0.7750  -11.0390   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0
    0.3050   -9.7520    0.5160 N   0  0  0  0  0  0  0  0  0  0  0
    6.5100  -12.2310    3.5060 C   0  0  0  0  0  0  0  0  0  0  0
    5.2930  -11.6460    3.3380 N   0  0  0  0  0  0  0  0  0  0  0
    5.0420  -10.3180    3.5440 C   0  0  0  0  0  0  0  0  0  0  0
    6.1020   -9.4780    3.9590 C   0  0  0  0  0  0  0  0  0  0  0
    3.7400   -9.8230    3.3380 C   0  0  0  0  0  0  0  0  0  0  0
    2.7630  -10.6670    2.9360 N   0  0  0  0  0  0  0  0  0  0  0
    3.4690   -8.6120    3.5170 O   0  0  0  0  0  0  0  0  0  0  0
    1.4170  -10.2640    2.7070 C   0  0  2  0  0  0  0  0  0  0  0
    0.5460  -11.5010    2.4120 C   0  0  1  0  0  0  0  0  0  0  0
   -0.9120  -11.0280    2.2870 C   0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -9.9590    1.1770 C   0  0  0  0  0  0  0  0  0  0  0
    1.2890   -9.2790    1.5170 C   0  0  0  0  0  0  0  0  0  0  0
    0.9610  -12.1020    1.0560 C   0  0  0  0  0  0  0  0  0  0  0
    7.5770  -11.4230    3.9170 C   0  0  0  0  0  0  0  0  0  0  0
    7.3620  -10.0670    4.1360 C   0  0  0  0  0  0  0  0  0  0  0
    8.5780   -9.5310    4.5270 C   0  0  0  0  0  0  0  0  0  0  0
    9.4860  -10.5870    4.5290 C   0  0  0  0  0  0  0  0  0  0  0
    8.8710  -11.7390    4.1560 O   0  0  0  0  0  0  0  0  0  0  0
    1.7250  -10.8820   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0
    0.0480  -11.4000   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0
    6.6410  -13.2290    3.3380 H   0  0  0  0  0  0  0  0  0  0  0
    5.9620   -8.4800    4.1240 H   0  0  0  0  0  0  0  0  0  0  0
    2.9940  -11.6010    2.8150 H   0  0  0  0  0  0  0  0  0  0  0
    1.0350   -9.7850    3.6110 H   0  0  0  0  0  0  0  0  0  0  0
    0.6390  -12.2420    3.2070 H   0  0  0  0  0  0  0  0  0  0  0
   -1.2430  -10.6030    3.2360 H   0  0  0  0  0  0  0  0  0  0  0
   -1.5520  -11.8750    2.0370 H   0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -9.0160    1.6110 H   0  0  0  0  0  0  0  0  0  0  0
   -1.7380  -10.2740    0.4340 H   0  0  0  0  0  0  0  0  0  0  0
    2.2550   -9.1520    1.0250 H   0  0  0  0  0  0  0  0  0  0  0
    0.9750   -8.3050    1.8960 H   0  0  0  0  0  0  0  0  0  0  0
    2.0050  -12.4150    1.0940 H   0  0  0  0  0  0  0  0  0  0  0
    0.3400  -12.9720    0.8360 H   0  0  0  0  0  0  0  0  0  0  0
    8.7720   -8.5580    4.7650 H   0  0  0  0  0  0  0  0  0  0  0
   10.4730  -10.5060    4.7740 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  1  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198618

> <Ligand InChI>
InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1

> <Ligand InChI Key>
IPKZCLGGYKRDES-ZDUSSCGKSA-N

> <BindingDB MonomerID>
50190786

> <BindingDB Ligand Name>
(R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carboxamide::CHEMBL214268::N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide::PHA-543613::PHA543613

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 4.2

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50190786

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50190786&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
9930121

> <PubChem SID of Ligand>
104073971

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>
CHEMBL214268

> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>
3998

> <KEGG ID of Ligand>


> <ZINC ID of Ligand>
ZINC34034921

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
BindingDB_91595_mol_1

Vconf v2.0 Academic SN VC001-00000579
 41 44  0  0  0  0  0  0  0  0999 V2000
    6.0700   -1.0570   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.8210    0.4870 C   0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.3070    0.9820 C   0  0  0  0  0  0  0  0  0  0  0
    3.2130   -2.0480    1.8920 C   0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.5360    2.3720 C   0  0  0  0  0  0  0  0  0  0  0
    1.5460   -0.2750    1.9510 C   0  0  0  0  0  0  0  0  0  0  0
    0.3630    0.2190    2.4190 O   0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.3370    1.7430 C   0  0  0  0  0  0  0  0  0  0  0
    0.8630    2.3630    1.3910 C   0  0  0  0  0  0  0  0  0  0  0
    1.9090    1.7180    0.6510 O   0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.4860    1.0600 C   0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.0330    0.5750 C   0  0  0  0  0  0  0  0  0  0  0
    5.5010   -3.1460    0.5500 N   0  0  0  0  0  0  0  0  0  0  0
    6.7050   -3.7210    0.0570 C   0  0  1  0  0  0  0  0  0  0  0
    7.9510   -3.2670    0.8600 C   0  0  0  0  0  0  0  0  0  0  0
    8.7260   -4.4240    1.3670 N   0  0  0  0  0  0  0  0  0  0  0
    9.1190   -5.2870    0.2290 C   0  0  0  0  0  0  0  0  0  0  0
    7.8840   -5.8330   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0
    6.6110   -5.2580    0.1260 C   0  0  1  0  0  0  0  0  0  0  0
    6.5900   -5.7000    1.6010 C   0  0  0  0  0  0  0  0  0  0  0
    7.8750   -5.2010    2.2960 C   0  0  0  0  0  0  0  0  0  0  0
    3.5190   -2.9670    2.2150 H   0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.0840    3.0260 H   0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.9950    0.8230 H   0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.7980    2.3840 H   0  0  0  0  0  0  0  0  0  0  0
    1.2750    2.7770    2.3130 H   0  0  0  0  0  0  0  0  0  0  0
    0.4370    3.1700    0.7950 H   0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.5270   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0
    4.8350   -3.7380    0.9310 H   0  0  0  0  0  0  0  0  0  0  0
    6.8300   -3.4340   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0
    7.6500   -2.6490    1.7070 H   0  0  0  0  0  0  0  0  0  0  0
    8.5890   -2.6640    0.2130 H   0  0  0  0  0  0  0  0  0  0  0
    9.7330   -4.7100   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0
    9.7140   -6.1230    0.5990 H   0  0  0  0  0  0  0  0  0  0  0
    7.9290   -5.5400   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0
    7.8660   -6.9220   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0
    5.7240   -5.6170   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0
    6.5430   -6.7880    1.6550 H   0  0  0  0  0  0  0  0  0  0  0
    5.7150   -5.2830    2.1000 H   0  0  0  0  0  0  0  0  0  0  0
    8.4380   -6.0570    2.6710 H   0  0  0  0  0  0  0  0  0  0  0
    7.6020   -4.5720    3.1460 H   0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 28  1  0  0  0  0
 14 13  1  1  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <From>
www.bindingDB.org

> <BindingDB Reactant_set_id>
198619

> <Ligand InChI>
InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)/t13-/m0/s1

> <Ligand InChI Key>
LUVXHMJTVXZFPD-ZDUSSCGKSA-N

> <BindingDB MonomerID>
91595

> <BindingDB Ligand Name>
PHA568487

> <Target Name>
Neuronal acetylcholine receptor subunit alpha-7

> <Target Source Organism According to Curator or DataSource>
Homo sapiens

> <Ki (nM)>


> <IC50 (nM)>


> <Kd (nM)>


> <EC50 (nM)>
 35

> <kon (M-1-s-1)>


> <koff (s-1)>


> <pH>
7.4

> <Temp C>
20.00

> <Curation/DataSource>
Taylor Research Group, UCSD

> <Article DOI>


> <BindingDB Entry DOI>
10.7270/Q2DR2T3Z

> <PMID>


> <PubChem AID>
aid1799723

> <Patent Number>


> <Authors>
Nemecz, Akos; Taylor, Palmer

> <Institution>
UC San Diego

> <Link to Ligand in BindingDB>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=91595

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5101&target=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Link to Ligand-Target Pair in BindingDB>
http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=91595&enzyme=Neuronal+acetylcholine+receptor+subunit+alpha-7&column=ki&startPg=0&Increment=50&submit=Search

> <Ligand HET ID in PDB>


> <PDB ID(s) for Ligand-Target Complex>


> <PubChem CID of Ligand>
9932000

> <PubChem SID of Ligand>
136353137

> <ChEBI ID of Ligand>


> <ChEMBL ID of Ligand>


> <DrugBank ID of Ligand>


> <IUPHAR_GRAC ID of Ligand>


> <KEGG ID of Ligand>


> <ZINC ID of Ligand>
ZINC35636071

> <Number of Protein Chains in Target (bigger than 1 implies a multichain complex)>
1

> <BindingDB Target Chain Sequence>
MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA

> <PDB ID(s) of Target Chain>
7EKI,7EKP,7EKT,7RPM,8F4V

> <UniProt (SwissProt) Recommended Name of Target Chain>
Neuronal acetylcholine receptor subunit alpha-7

> <UniProt (SwissProt) Entry Name of Target Chain>
ACHA7_HUMAN

> <UniProt (SwissProt) Primary ID of Target Chain>
P36544

> <UniProt (SwissProt) Secondary ID(s) of Target Chain>
A8K7Q4 B4DFS0 Q15826 Q8IUZ4 Q96RH2 Q99555 Q9BXH0

> <UniProt (SwissProt) Alternative ID(s) of Target Chain>


> <UniProt (TrEMBL) Submitted Name of Target Chain>


> <UniProt (TrEMBL) Entry Name of Target Chain>


> <UniProt (TrEMBL) Primary ID of Target Chain>


> <UniProt (TrEMBL) Secondary ID(s) of Target Chain>


> <UniProt (TrEMBL) Alternative ID(s) of Target Chain>


$$$$
