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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'winzeler' and Initial = 'ea'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36336
PNG
(CID24762166 | Purfalcamine, 1)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36)/t21-,23-
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n/an/a 17n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36340
PNG
(4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperid...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc(cc3)C(O)=O)c2n1 |r,wU:4.7,wD:1.0,(-8.67,1.65,;-7.34,.88,;-7.34,-.66,;-6,-1.43,;-4.67,-.66,;-4.67,.88,;-6,1.65,;-3.33,-1.43,;-2,-.66,;-2,.88,;-.67,1.65,;-.67,3.19,;.67,3.96,;2,3.19,;3.33,3.96,;3.33,5.5,;2,6.27,;.67,5.5,;4.67,6.27,;4.67,7.81,;6,5.5,;6,3.96,;7.34,3.19,;8.67,3.96,;8.67,5.5,;7.34,6.27,;.67,.88,;2.13,1.35,;3.04,.11,;2.13,-1.14,;2.9,-2.47,;2.13,-3.81,;2.9,-5.14,;4.44,-5.14,;5.21,-3.81,;4.44,-2.47,;5.21,-6.47,;4.44,-7.81,;6.75,-6.47,;.67,-.66,;-.67,-1.43,)|
Show InChI InChI=1S/C30H34N8O3/c31-21-8-12-23(13-9-21)34-30-35-26(33-22-10-4-19(5-11-22)28(39)37-16-2-1-3-17-37)25-27(36-30)38(18-32-25)24-14-6-20(7-15-24)29(40)41/h4-7,10-11,14-15,18,21,23H,1-3,8-9,12-13,16-17,31H2,(H,40,41)(H2,33,34,35,36)/t21-,23-
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n/an/a 28n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50238633
PNG
(CHEMBL4081080)
Show SMILES N\C(CC(O)c1cc2c(F)cc(F)cc2c2cc(ccc12)C(F)(F)F)=N/N=C/c1ccc(F)cc1
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n/an/a 67n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL




J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36339
PNG
(3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperid...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(c3)C(O)=O)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;4.44,-3.81,;6.75,-5.14,;7.84,-6.23,;7.52,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36)/t21-,23-
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n/an/a 71n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36347
PNG
(CID24762177 | {4-[9-(3-Fluoro-phenyl)-2-trans-(4-h...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35)/t22-,24-
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n/an/a 150n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM79214
PNG
(1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthr...)
Show SMILES CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
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n/an/a 156n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of 5-HT uptake in rat synaptosomal fraction


J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 240n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36341
PNG
(CID24762171 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES CCOc1ccc(cc1)-n1cnc2c(Nc3ccc(cc3)C(=O)N3CCCCC3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:32.34,wD:35.38,(7.51,-5.81,;6.75,-7.14,;5.21,-7.14,;4.44,-5.81,;2.9,-5.81,;2.13,-4.47,;2.9,-3.14,;4.44,-3.14,;5.21,-4.47,;2.13,-1.81,;3.03,-.56,;2.13,.69,;.67,.21,;-.67,.98,;-.67,2.52,;.67,3.29,;2,2.52,;3.33,3.29,;3.33,4.83,;2,5.6,;.67,4.83,;4.67,5.6,;4.67,7.14,;6,4.83,;6,3.29,;7.33,2.52,;8.67,3.29,;8.67,4.83,;7.33,5.6,;-2,.21,;-2,-1.33,;-3.33,-2.1,;-4.67,-1.33,;-6,-2.1,;-7.34,-1.33,;-7.34,.21,;-8.67,.98,;-6,.98,;-4.67,.21,;-.67,-2.1,;.67,-1.33,)|
Show InChI InChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37)/t22-,24-
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n/an/a 240n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36338
PNG
(CID24762168 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc4OCOc4c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.89,;-7.34,.12,;-7.34,-1.42,;-6,-2.19,;-4.67,-1.42,;-4.67,.12,;-6,.89,;-3.33,-2.19,;-2,-1.42,;-2,.12,;-.67,.89,;-.67,2.43,;.67,3.2,;2,2.43,;3.33,3.2,;3.33,4.74,;2,5.51,;.67,4.74,;4.67,5.51,;4.67,7.05,;6,4.74,;6,3.2,;7.34,2.43,;8.67,3.2,;8.67,4.74,;7.34,5.51,;.67,.12,;2.13,.59,;3.04,-.65,;2.13,-1.9,;2.9,-3.23,;2.13,-4.57,;2.9,-5.9,;4.44,-5.9,;5.47,-7.05,;6.88,-6.42,;6.72,-4.89,;5.21,-4.57,;4.44,-3.23,;.67,-1.42,;-.67,-2.19,)|
Show InChI InChI=1S/C30H34N8O3/c31-20-6-10-22(11-7-20)34-30-35-27(33-21-8-4-19(5-9-21)29(39)37-14-2-1-3-15-37)26-28(36-30)38(17-32-26)23-12-13-24-25(16-23)41-18-40-24/h4-5,8-9,12-13,16-17,20,22H,1-3,6-7,10-11,14-15,18,31H2,(H2,33,34,35,36)/t20-,22-
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n/an/a 342n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50238630
PNG
(CHEBI:156095 | LUMEFANTRINE | Lumefantrine)
Show SMILES CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12
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n/an/a 377n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline uptake in rat synaptosomal fraction


J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50238629
PNG
(CHEMBL4105332)
Show SMILES CCN(CC)Cc1cc(\C=N\N=C(/N)CC(O)c2cc3c(F)cc(F)cc3c3cc(ccc23)C(F)(F)F)ccc1O
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n/an/a 390n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL




J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50030836
PNG
(CHEMBL3355639)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C22H19N3O4S2/c1-30(26,27)17-7-5-15(6-8-17)21-14-23-22-12-11-20(24-25(21)22)16-3-2-4-19(13-16)31(28,29)18-9-10-18/h2-8,11-14,18H,9-10H2,1H3
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n/an/a 400n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay


J Med Chem 58: 8713-22 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SJD
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36345
PNG
(CID24762175 | {4-[2-(3-Morpholin-4-yl-propylamino)...)
Show SMILES O=C(N1CCCCC1)c1ccc(Nc2nc(NCCCN3CCOCC3)nc3n(cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C30H36N8O2/c39-29(37-16-5-2-6-17-37)23-10-12-24(13-11-23)33-27-26-28(38(22-32-26)25-8-3-1-4-9-25)35-30(34-27)31-14-7-15-36-18-20-40-21-19-36/h1,3-4,8-13,22H,2,5-7,14-21H2,(H2,31,33,34,35)
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n/an/a 430n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50129589
PNG
(CHEMBL3628223)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnn2ccc(nc12)-c1cccc(c1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C22H19N3O4S2/c1-30(26,27)17-7-5-15(6-8-17)20-14-23-25-12-11-21(24-22(20)25)16-3-2-4-19(13-16)31(28,29)18-9-10-18/h2-8,11-14,18H,9-10H2,1H3
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n/an/a 500n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay


J Med Chem 58: 8713-22 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SJD
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36348
PNG
((4-{9-(3-Chloro-phenyl)-2-[2-(3H-imidazol-4-yl)-et...)
Show SMILES Clc1cccc(c1)-n1cnc2c(Nc3ccc(cc3)C(=O)N3CCCCC3)nc(NCCc3cnc[nH]3)nc12
Show InChI InChI=1S/C28H28ClN9O/c29-20-5-4-6-23(15-20)38-18-33-24-25(35-28(36-26(24)38)31-12-11-22-16-30-17-32-22)34-21-9-7-19(8-10-21)27(39)37-13-2-1-3-14-37/h4-10,15-18H,1-3,11-14H2,(H,30,32)(H2,31,34,35,36)
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n/an/a 626n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36343
PNG
(CID24762173 | N2-trans-(4-Amino-cyclohexyl)-N6-(4-...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(-c3ccccc3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,1.08,;-7.34,.31,;-7.34,-1.23,;-6,-2,;-4.67,-1.23,;-4.67,.31,;-6,1.08,;-3.33,-2,;-2,-1.23,;-2,.31,;-.67,1.08,;-.67,2.62,;.67,3.39,;2,2.62,;3.33,3.39,;3.33,4.93,;4.67,5.7,;6,4.93,;6,3.39,;7.34,2.62,;8.67,3.39,;8.67,4.93,;7.34,5.7,;2,5.7,;.67,4.93,;.67,.31,;2.13,.79,;3.04,-.46,;2.13,-1.7,;2.9,-3.04,;2.13,-4.37,;2.9,-5.7,;4.44,-5.7,;5.21,-4.37,;4.44,-3.04,;.67,-1.23,;-.67,-2,)|
Show InChI InChI=1S/C28H34N8O/c29-21-8-12-23(13-9-21)32-28-33-26(25-27(34-28)36(19-30-25)24-4-2-1-3-5-24)31-22-10-6-20(7-11-22)18-35-14-16-37-17-15-35/h1-7,10-11,19,21,23H,8-9,12-18,29H2,(H2,31,32,33,34)/t21-,23-
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n/an/a 703n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50129559
PNG
(CHEMBL3234071)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H17N3O4S2/c1-28(24,25)16-8-6-14(7-9-16)19-13-21-20-11-10-18(22-23(19)20)15-4-3-5-17(12-15)29(2,26)27/h3-13H,1-2H3
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n/an/a 900n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay


J Med Chem 58: 8713-22 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SJD
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50129562
PNG
(CHEMBL3628220)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnn2ccc(cc12)-c1cccc(c1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C23H20N2O4S2/c1-30(26,27)19-7-5-16(6-8-19)22-15-24-25-12-11-18(14-23(22)25)17-3-2-4-21(13-17)31(28,29)20-9-10-20/h2-8,11-15,20H,9-10H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay


J Med Chem 58: 8713-22 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SJD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318672
PNG
((1R,3S)-5'-Chloro-3-methyl-2,3,4,9-tetrahydrospiro...)
Show SMILES C[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClN3O/c1-10-8-13-12-4-2-3-5-15(12)21-17(13)19(23-10)14-9-11(20)6-7-16(14)22-18(19)24/h2-7,9-10,21,23H,8H2,1H3,(H,22,24)/t10-,19+/m0/s1
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n/an/a 1.51E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318670
PNG
((1R,3S)-5'-Chloro-6-fluoro-3-methyl-2,3,4,9-tetrah...)
Show SMILES C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15ClFN3O/c1-9-6-13-12-8-11(21)3-5-15(12)22-17(13)19(24-9)14-7-10(20)2-4-16(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36342
PNG
(CID24762172 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1cnc2c(Nc3ccc(cc3)C(=O)N3CCCCC3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:33.35,wD:36.39,(6.54,-5.71,;5.21,-6.47,;5.98,-7.8,;3.88,-7.24,;4.44,-5.14,;2.9,-5.14,;2.13,-3.81,;2.9,-2.47,;4.44,-2.47,;5.21,-3.81,;2.13,-1.14,;3.04,.11,;2.13,1.35,;.67,.88,;-.67,1.65,;-.66,3.18,;.67,3.96,;2,3.19,;3.33,3.96,;3.33,5.5,;2,6.27,;.67,5.5,;4.67,6.27,;4.67,7.8,;6.01,5.49,;6,3.96,;7.33,3.19,;8.67,3.96,;8.67,5.5,;7.33,6.27,;-2,.87,;-2,-.66,;-3.33,-1.44,;-4.67,-.66,;-6,-1.43,;-7.34,-.66,;-7.34,.88,;-8.67,1.64,;-6,1.65,;-4.67,.88,;-.66,-1.44,;.67,-.66,)|
Show InChI InChI=1S/C33H42N8O/c1-33(2,3)23-9-17-27(18-10-23)41-21-35-28-29(38-32(39-30(28)41)37-26-15-11-24(34)12-16-26)36-25-13-7-22(8-14-25)31(42)40-19-5-4-6-20-40/h7-10,13-14,17-18,21,24,26H,4-6,11-12,15-16,19-20,34H2,1-3H3,(H2,36,37,38,39)/t24-,26-
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n/an/a 3.49E+3n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36346
PNG
(CID24762176 | {4-[9-Phenyl-2-(quinolin-3-ylamino)-...)
Show SMILES O=C(N1CCCCC1)c1ccc(Nc2nc(Nc3cnc4ccccc4c3)nc3n(cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C32H28N8O/c41-31(39-17-7-2-8-18-39)22-13-15-24(16-14-22)35-29-28-30(40(21-34-28)26-10-3-1-4-11-26)38-32(37-29)36-25-19-23-9-5-6-12-27(23)33-20-25/h1,3-6,9-16,19-21H,2,7-8,17-18H2,(H2,35,36,37,38)
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n/an/a 3.85E+3n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36337
PNG
(CID24762167 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES NC1CCC(CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(OCc4ccccc4)c3)c2n1 |(7.08,8.91,;7.08,7.37,;8.41,6.6,;8.41,5.06,;7.08,4.29,;5.75,5.06,;5.75,6.6,;7.08,2.75,;8.41,1.98,;8.41,.44,;9.75,-.33,;9.75,-1.87,;8.41,-2.64,;8.41,-4.18,;7.08,-4.95,;5.75,-4.18,;5.75,-2.64,;7.08,-1.87,;4.41,-4.95,;3.08,-4.18,;4.41,-6.49,;3.08,-7.26,;3.08,-8.8,;4.41,-9.57,;5.75,-8.8,;5.75,-7.26,;11.08,.44,;12.54,-.03,;13.44,1.21,;12.54,2.45,;13.02,3.91,;11.99,5.06,;12.47,6.52,;13.97,6.84,;15,5.69,;16.51,6.01,;16.99,7.47,;18.5,7.79,;18.97,9.25,;20.48,9.57,;21.51,8.43,;21.03,6.96,;19.52,6.64,;14.52,4.23,;11.08,1.98,;9.75,2.75,)|
Show InChI InChI=1S/C36H40N8O2/c37-27-14-18-29(19-15-27)40-36-41-33(39-28-16-12-26(13-17-28)35(45)43-20-5-2-6-21-43)32-34(42-36)44(24-38-32)30-10-7-11-31(22-30)46-23-25-8-3-1-4-9-25/h1,3-4,7-13,16-17,22,24,27,29H,2,5-6,14-15,18-21,23,37H2,(H2,39,40,41,42)
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n/an/a 4.04E+3n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318668
PNG
((1R,3S)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
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n/an/a 4.11E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50129560
PNG
(CHEMBL3628216)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc2ccc(cn12)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H18N2O4S2/c1-28(24,25)18-9-6-15(7-10-18)20-13-22-21-11-8-17(14-23(20)21)16-4-3-5-19(12-16)29(2,26)27/h3-14H,1-2H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay


J Med Chem 58: 8713-22 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SJD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 5.42E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36344
PNG
(CID24762174 | {3-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3n(cnc23)-c2ccccc2)c1 |r,wU:19.19,wD:22.23,(9.34,5.7,;8,4.93,;8,3.39,;6.67,2.62,;5.33,3.39,;5.33,4.93,;6.67,5.7,;4,2.62,;4,1.08,;2.67,3.39,;2.67,4.93,;1.33,5.7,;,4.93,;,3.39,;-1.33,2.62,;-1.33,1.08,;-2.67,.31,;-2.67,-1.23,;-4,-2,;-5.33,-1.23,;-6.67,-2,;-8,-1.23,;-8,.31,;-9.34,1.08,;-6.67,1.08,;-5.33,.31,;-1.33,-2,;,-1.23,;1.46,-1.7,;2.37,-.46,;1.46,.79,;,.31,;2.23,-3.04,;1.46,-4.37,;2.23,-5.7,;3.77,-5.7,;4.54,-4.37,;3.77,-3.04,;1.33,2.62,)|
Show InChI InChI=1S/C29H35N9O/c1-36-14-16-37(17-15-36)28(39)20-6-5-7-23(18-20)32-26-25-27(38(19-31-25)24-8-3-2-4-9-24)35-29(34-26)33-22-12-10-21(30)11-13-22/h2-9,18-19,21-22H,10-17,30H2,1H3,(H2,32,33,34,35)/t21-,22-
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n/an/a 6.87E+3n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318664
PNG
((1R,3S)-5'-Chloro-6,7-difluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14ClF2N3O/c1-8-4-11-10-6-13(21)14(22)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 7.35E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine 3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adrenergic beta2 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant opiate delta receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318671
PNG
((1S,3R)-5'-Chloro-3-methyl-2,3,4,9-tetrahydrospiro...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClN3O/c1-10-8-13-12-4-2-3-5-15(12)21-17(13)19(23-10)14-9-11(20)6-7-16(14)22-18(19)24/h2-7,9-10,21,23H,8H2,1H3,(H,22,24)/t10-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318669
PNG
((1S,3R)-5'-Chloro-6-fluoro-3-methyl-2,3,4,9-tetrah...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15ClFN3O/c1-9-6-13-12-8-11(21)3-5-15(12)22-17(13)19(24-9)14-7-10(20)2-4-16(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant alpha2b receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adrenergic beta-1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant alpha 1a receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant alpha-2a receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant alpha2c receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cannabinoid 1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine D1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine D2 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine D3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine transporter


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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CHEMBL
PC cid
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UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant histamine H1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
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