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Compile Data Set for Download or QSAR

Found 944 hits with Last Name = 'walker' and Initial = 'g'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50416474
PNG
(CHEMBL1209710)
Show SMILES C[C@H]1CN(CCN1C)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1 |r|
Show InChI InChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1
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0.398n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50418229
PNG
(CHEMBL1760646)
Show SMILES COc1ccc(OC(F)(F)F)cc1Cn1c(cc2cc(ccc12)C#N)C(=O)NCC(C)(C)CO
Show InChI InChI=1S/C24H24F3N3O4/c1-23(2,14-31)13-29-22(32)20-10-16-8-15(11-28)4-6-19(16)30(20)12-17-9-18(34-24(25,26)27)5-7-21(17)33-3/h4-10,31H,12-14H2,1-3H3,(H,29,32)
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0.398n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50347782
PNG
(CHEMBL1802360)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26)
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0.501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50418228
PNG
(CHEMBL1760645)
Show SMILES CC(C)(CO)CNC(=O)c1cc2cc(ccc2n1Cc1cccc(OC(F)(F)F)c1)C#N
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)20-10-17-8-15(11-27)6-7-19(17)29(20)12-16-4-3-5-18(9-16)32-23(24,25)26/h3-10,30H,12-14H2,1-2H3,(H,28,31)
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0.794n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.933n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50347782
PNG
(CHEMBL1802360)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26)
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1.26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50333952
PNG
(CHEMBL1644470 | exo-(1R,5S)-3-(6-phenylpyridin-2-y...)
Show SMILES C1C[C@@H]2C[C@H](C[C@H]1N2)Oc1cccc(n1)-c1ccccc1 |r|
Show InChI InChI=1S/C18H20N2O/c1-2-5-13(6-3-1)17-7-4-8-18(20-17)21-16-11-14-9-10-15(12-16)19-14/h1-8,14-16,19H,9-12H2/t14-,15+,16-
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1.30n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG by dofetilide binding assay


Bioorg Med Chem Lett 21: 271-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.021
BindingDB Entry DOI: 10.7270/Q2CZ37D3
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231620
PNG
(CG400549 | US10071965, Compound CG400549)
Show SMILES Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
Show InChI InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
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1.30n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50416474
PNG
(CHEMBL1209710)
Show SMILES C[C@H]1CN(CCN1C)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1 |r|
Show InChI InChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM190654
PNG
(PT173)
Show SMILES CCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
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2n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM190661
PNG
(PT166)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3
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2.70n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50347782
PNG
(CHEMBL1802360)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26)
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3.16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50416463
PNG
(CHEMBL1209573)
Show SMILES CCN1CCN(CC1)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1 |r|
Show InChI InChI=1S/C23H31N3O2/c1-2-24-11-13-25(14-12-24)23(27)19-15-26-20(17-7-4-3-5-8-17)16-28-21-10-6-9-18(19)22(21)26/h6,9-10,15,17,20H,2-5,7-8,11-14,16H2,1H3/t20-/m0/s1
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3.98n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50418210
PNG
(CHEMBL1760664)
Show SMILES Cc1ccc(cc1Cn1c(cc2cc(ccc12)C#N)C(=O)NCCC(C)(C)O)C(F)(F)F
Show InChI InChI=1S/C24H24F3N3O2/c1-15-4-6-19(24(25,26)27)11-18(15)14-30-20-7-5-16(13-28)10-17(20)12-21(30)22(31)29-9-8-23(2,3)32/h4-7,10-12,32H,8-9,14H2,1-3H3,(H,29,31)
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4.37n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50418212
PNG
(CHEMBL1760663)
Show SMILES CC(C)(O)CCNC(=O)c1cc2cc(ccc2n1Cc1cccc(OC(F)(F)F)c1)C#N
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,31)8-9-28-21(30)20-12-17-10-15(13-27)6-7-19(17)29(20)14-16-4-3-5-18(11-16)32-23(24,25)26/h3-7,10-12,31H,8-9,14H2,1-2H3,(H,28,30)
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5.01n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50418213
PNG
(CHEMBL1760661)
Show SMILES COc1ccc(OC(F)(F)F)cc1Cn1c(cc2cc(ccc12)C#N)C(=O)NCC(C)(C)O
Show InChI InChI=1S/C23H22F3N3O4/c1-22(2,31)13-28-21(30)19-10-15-8-14(11-27)4-6-18(15)29(19)12-16-9-17(33-23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30)
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5.5n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM190661
PNG
(PT166)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3
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7n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50418211
PNG
(CHEMBL1760662)
Show SMILES COc1ccc(cc1Cn1c(cc2cc(ccc12)C#N)C(=O)NCC(C)(C)O)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,31)13-28-21(30)19-10-15-8-14(11-27)4-6-18(15)29(19)12-16-9-17(23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30)
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7.59n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231623
PNG
(PT159)
Show SMILES CCCCCCc1cc(=O)c(Cc2ccccc2C#N)cn1C
Show InChI InChI=1S/C20H24N2O/c1-3-4-5-6-11-19-13-20(23)18(15-22(19)2)12-16-9-7-8-10-17(16)14-21/h7-10,13,15H,3-6,11-12H2,1-2H3
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11n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM190653
PNG
(PT172)
Show SMILES CCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
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11n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM190652
PNG
(LOX inhibitor, 13 | PT171)
Show SMILES CCCCCCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C23H24ClN3O2/c1-17(28)26-11-13-27(14-12-26)21-7-5-20(6-8-21)25-16-22-9-10-23(29-22)18-3-2-4-19(24)15-18/h2-10,15,25H,11-14,16H2,1H3
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11.9n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50416463
PNG
(CHEMBL1209573)
Show SMILES CCN1CCN(CC1)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1 |r|
Show InChI InChI=1S/C23H31N3O2/c1-2-24-11-13-25(14-12-24)23(27)19-15-26-20(17-7-4-3-5-8-17)16-28-21-10-6-9-18(19)22(21)26/h6,9-10,15,17,20H,2-5,7-8,11-14,16H2,1H3/t20-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM190655
PNG
(PT179)
Show SMILES CCCCCCc1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C18H23NO/c1-2-3-4-6-9-16-12-13-19(18(20)14-16)15-17-10-7-5-8-11-17/h5,7-8,10-14H,2-4,6,9,15H2,1H3
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19n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50423541
PNG
(DANAZOL | Danocrine | WIN-17757)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C |r,t:8|
Show InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Mixed inhibition of recombinant CYP2J2 (unknown origin)-mediated astemizole O-demethylation in presence of NADPH


Drug Metab Dispos 40: 943-51 (2012)


Article DOI: 10.1124/dmd.111.043505
BindingDB Entry DOI: 10.7270/Q2PN97D2
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231621
PNG
(PT420)
Show SMILES CCCCCc1ccn(Cc2ccccc2C#N)c(=O)c1
Show InChI InChI=1S/C18H20N2O/c1-2-3-4-7-15-10-11-20(18(21)12-15)14-17-9-6-5-8-16(17)13-19/h5-6,8-12H,2-4,7,14H2,1H3
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29.6n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM231620
PNG
(CG400549 | US10071965, Compound CG400549)
Show SMILES Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
Show InChI InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
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81.9n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM190652
PNG
(LOX inhibitor, 13 | PT171)
Show SMILES CCCCCCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C23H24ClN3O2/c1-17(28)26-11-13-27(14-12-26)21-7-5-20(6-8-21)25-16-22-9-10-23(29-22)18-3-2-4-19(24)15-18/h2-10,15,25H,11-14,16H2,1H3
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95.7n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50333972
PNG
(CHEMBL1644605 | exo-2-((1R,5S)-8-azabicyclo[3.2.1]...)
Show SMILES N#Cc1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)nc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C19H19N3O/c20-12-13-8-18(14-4-2-1-3-5-14)22-19(9-13)23-17-10-15-6-7-16(11-17)21-15/h1-5,8-9,15-17,21H,6-7,10-11H2/t15-,16+,17-
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119n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG by dofetilide binding assay


Bioorg Med Chem Lett 21: 271-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.021
BindingDB Entry DOI: 10.7270/Q2CZ37D3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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120n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A4 harboring human P450 oxidoreductase and b5 assessed as decrease in enzyme...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A4 in presence of human P450 oxidoreductase and b5 assessed as decreas...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231624
PNG
(PT191)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C17H21NO2/c1-2-3-4-6-9-14-12-13-16(17(19)18-14)20-15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3,(H,18,19)
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197n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM190654
PNG
(PT173)
Show SMILES CCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
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203n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231622
PNG
(PT170 | US10071965, Compound PT170)
Show SMILES Cc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C13H12ClNO/c1-10-6-7-15(13(16)8-10)9-11-4-2-3-5-12(11)14/h2-8H,9H2,1H3
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229n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418110
PNG
(CHEMBL1762804)
Show SMILES COCCN(C)Cc1csc(n1)-c1cn(CC2CCCCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3OS/c1-26(11-12-28-2)14-18-16-29-23(25-18)20-15-27(13-17-7-4-3-5-8-17)22-19(20)9-6-10-21(22)24/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3
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251n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418117
PNG
(CHEMBL1762815)
Show SMILES CCc1sc(nc1CN(CCO)C(C)C)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H34ClN3O2S/c1-4-23-22(16-28(10-11-30)17(2)3)27-25(32-23)20-15-29(14-18-8-12-31-13-9-18)24-19(20)6-5-7-21(24)26/h5-7,15,17-18,30H,4,8-14,16H2,1-3H3
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251n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418122
PNG
(CHEMBL1762814)
Show SMILES CCN(CCO)Cc1nc(sc1CC)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C24H32ClN3O2S/c1-3-22-21(16-27(4-2)10-11-29)26-24(31-22)19-15-28(14-17-8-12-30-13-9-17)23-18(19)6-5-7-20(23)25/h5-7,15,17,29H,3-4,8-14,16H2,1-2H3
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316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50391743
PNG
(CHEMBL2146597)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C18H25N3O/c22-18-19-16-8-4-5-9-17(16)21(18)15-10-12-20(13-11-15)14-6-2-1-3-7-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,19,22)
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>501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418118
PNG
(CHEMBL1762816)
Show SMILES CC(C)N(CCO)Cc1nc(sc1Cl)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H29Cl2N3O2S/c1-15(2)27(8-9-29)14-20-22(25)31-23(26-20)18-13-28(12-16-6-10-30-11-7-16)21-17(18)4-3-5-19(21)24/h3-5,13,15-16,29H,6-12,14H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418109
PNG
(CHEMBL1760028)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418116
PNG
(CHEMBL1762813)
Show SMILES CCc1sc(nc1CN(C)CCO)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-3-21-20(15-26(2)9-10-28)25-23(30-21)18-14-27(13-16-7-11-29-12-8-16)22-17(18)5-4-6-19(22)24/h4-6,14,16,28H,3,7-13,15H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418112
PNG
(CHEMBL1762807)
Show SMILES CCN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O2S/c1-2-25(8-9-27)13-17-15-29-22(24-17)19-14-26(12-16-6-10-28-11-7-16)21-18(19)4-3-5-20(21)23/h3-5,14-16,27H,2,6-13H2,1H3
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418108
PNG
(CHEMBL1762803)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C22H26ClN3OS/c23-20-5-3-4-18-19(14-26(21(18)20)12-16-6-10-27-11-7-16)22-24-17(15-28-22)13-25-8-1-2-9-25/h3-5,14-16H,1-2,6-13H2
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418107
PNG
(CHEMBL1762802)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(F)cccc12
Show InChI InChI=1S/C22H28FN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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851n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB2 receptor expressed in Sf9 cells


Bioorg Med Chem Lett 21: 2034-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.019
BindingDB Entry DOI: 10.7270/Q27082PM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418119
PNG
(CHEMBL1762805)
Show SMILES COCCN(C)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O2S/c1-25(8-11-27-2)13-17-15-29-22(24-17)19-14-26(12-16-6-9-28-10-7-16)21-18(19)4-3-5-20(21)23/h3-5,14-16H,6-13H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418105
PNG
(CHEMBL1762799)
Show SMILES CCc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C24H31N3OS/c1-2-19-6-5-7-21-22(16-27(23(19)21)14-18-8-12-28-13-9-18)24-25-20(17-29-24)15-26-10-3-4-11-26/h5-7,16-18H,2-4,8-15H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A5 in presence of human P450 oxidoreductase and b5 assessed as decreas...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418106
PNG
(CHEMBL1762800)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(CC)cccc12
Show InChI InChI=1S/C24H33N3OS/c1-4-19-8-7-9-21-22(24-25-20(17-29-24)15-26(5-2)6-3)16-27(23(19)21)14-18-10-12-28-13-11-18/h7-9,16-18H,4-6,10-15H2,1-3H3
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1.26E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50391743
PNG
(CHEMBL2146597)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C18H25N3O/c22-18-19-16-8-4-5-9-17(16)21(18)15-10-12-20(13-11-15)14-6-2-1-3-7-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,19,22)
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>1.26E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
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