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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'lawless' and Initial = 'k'   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311424
PNG
(7-((3',4'-difluorobiphenyl-4-ylsulfonyl)methyl)-2,...)
Show SMILES Fc1ccc(cc1F)-c1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C23H21F2NO2S/c24-22-8-5-19(14-23(22)25)17-3-6-21(7-4-17)29(27,28)15-16-1-2-18-9-11-26-12-10-20(18)13-16/h1-8,13-14,26H,9-12,15H2
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311414
PNG
(CHEMBL1078492 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311425
PNG
(7-((4'-fluorobiphenyl-4-ylsulfonyl)methyl)-2,3,4,5...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C23H22FNO2S/c24-22-7-3-18(4-8-22)19-5-9-23(10-6-19)28(26,27)16-17-1-2-20-11-13-25-14-12-21(20)15-17/h1-10,15,25H,11-14,16H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311419
PNG
(CHEMBL1078464 | N-(4-fluorophenyl)-5-((2,3,4,5-tet...)
Show SMILES Fc1ccc(Nc2ccc(cn2)S(=O)(=O)Cc2ccc3CCNCCc3c2)cc1
Show InChI InChI=1S/C22H22FN3O2S/c23-19-3-5-20(6-4-19)26-22-8-7-21(14-25-22)29(27,28)15-16-1-2-17-9-11-24-12-10-18(17)13-16/h1-8,13-14,24H,9-12,15H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311414
PNG
(CHEMBL1078492 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311415
PNG
(CHEMBL1078490 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CC1(C)CCc2cc(ccc2O1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C25H30N4O3S/c1-25(2)11-7-20-16-23(5-6-24(20)32-25)33(30,31)28-21-4-3-18-9-13-29(14-10-19(18)15-21)17-22-8-12-26-27-22/h3-6,8,12,15-16,28H,7,9-11,13-14,17H2,1-2H3,(H,26,27)
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311423
PNG
(7-((6-(4-fluorophenyl)pyridin-3-ylsulfonyl)methyl)...)
Show SMILES Fc1ccc(cc1)-c1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C22H21FN2O2S/c23-20-5-3-18(4-6-20)22-8-7-21(14-25-22)28(26,27)15-16-1-2-17-9-11-24-12-10-19(17)13-16/h1-8,13-14,24H,9-12,15H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311420
PNG
(7-((6-(piperidin-1-yl)pyridin-3-ylsulfonyl)methyl)...)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc(nc1)N1CCCCC1
Show InChI InChI=1S/C21H27N3O2S/c25-27(26,16-17-4-5-18-8-10-22-11-9-19(18)14-17)20-6-7-21(23-15-20)24-12-2-1-3-13-24/h4-7,14-15,22H,1-3,8-13,16H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311416
PNG
(CHEMBL1078208 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C23H28N4O3S/c1-17(2)30-22-5-7-23(8-6-22)31(28,29)26-20-4-3-18-10-13-27(14-11-19(18)15-20)16-21-9-12-24-25-21/h3-9,12,15,17,26H,10-11,13-14,16H2,1-2H3,(H,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311421
PNG
(7-((6-isopropoxypyridin-3-ylsulfonyl)methyl)-2,3,4...)
Show SMILES CC(C)Oc1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C19H24N2O3S/c1-14(2)24-19-6-5-18(12-21-19)25(22,23)13-15-3-4-16-7-9-20-10-8-17(16)11-15/h3-6,11-12,14,20H,7-10,13H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311422
PNG
(7-((6-(4-fluorophenoxy)pyridin-3-ylsulfonyl)methyl...)
Show SMILES Fc1ccc(Oc2ccc(cn2)S(=O)(=O)Cc2ccc3CCNCCc3c2)cc1
Show InChI InChI=1S/C22H21FN2O3S/c23-19-3-5-20(6-4-19)28-22-8-7-21(14-25-22)29(26,27)15-16-1-2-17-9-11-24-12-10-18(17)13-16/h1-8,13-14,24H,9-12,15H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 0 to 5 mins by time dependent inhibition ass...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311417
PNG
(CHEMBL1081860 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(cc1)C#N
Show InChI InChI=1S/C21H21N5O2S/c22-14-16-1-5-21(6-2-16)29(27,28)25-19-4-3-17-8-11-26(12-9-18(17)13-19)15-20-7-10-23-24-20/h1-7,10,13,25H,8-9,11-12,15H2,(H,23,24)
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n/an/a 2.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292984
PNG
(1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methy...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)C(C)(C)C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C28H39FN4O/c1-20-17-32(18-21(2)30-20)19-22-5-7-23(8-6-22)28(3,4)27(34)33-15-13-26(14-16-33)31-25-11-9-24(29)10-12-25/h5-12,20-21,26,30-31H,13-19H2,1-4H3/t20-,21+
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n/an/a 4.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292981
PNG
(CHEMBL489094 | N-(4-Fluorophenyl)-1-[(4-([(3S)-3-m...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311417
PNG
(CHEMBL1081860 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(cc1)C#N
Show InChI InChI=1S/C21H21N5O2S/c22-14-16-1-5-21(6-2-16)29(27,28)25-19-4-3-17-8-11-26(12-9-18(17)13-19)15-20-7-10-23-24-20/h1-7,10,13,25H,8-9,11-12,15H2,(H,23,24)
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n/an/a 7.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292983
PNG
(1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methy...)
Show SMILES CC(C(=O)N1CCC(CC1)Nc1ccc(F)cc1)c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 |r|
Show InChI InChI=1S/C27H37FN4O/c1-19-16-31(17-20(2)29-19)18-22-4-6-23(7-5-22)21(3)27(33)32-14-12-26(13-15-32)30-25-10-8-24(28)9-11-25/h4-11,19-21,26,29-30H,12-18H2,1-3H3/t19-,20+,21?
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n/an/a 8.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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n/an/a 8.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292979
PNG
(CHEMBL474130 | N-(3-Fluorophenyl)-1-[3-(4-([(3S)-3...)
Show SMILES C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292981
PNG
(CHEMBL489094 | N-(4-Fluorophenyl)-1-[(4-([(3S)-3-m...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311426
PNG
(4-(5-((2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)m...)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C20H25N3O3S/c24-27(25,15-16-1-2-17-5-7-21-8-6-18(17)13-16)19-3-4-20(22-14-19)23-9-11-26-12-10-23/h1-4,13-14,21H,5-12,15H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311418
PNG
(CHEMBL1080047 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CC(C)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C17H24N4O2S/c1-13(2)24(22,23)20-16-4-3-14-6-9-21(10-7-15(14)11-16)12-17-5-8-18-19-17/h3-5,8,11,13,20H,6-7,9-10,12H2,1-2H3,(H,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292979
PNG
(CHEMBL474130 | N-(3-Fluorophenyl)-1-[3-(4-([(3S)-3...)
Show SMILES C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 0 to 5 mins by time dependent inhibition ass...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292982
PNG
(CHEMBL523933 | N-(3-Fluorophenyl)-1-[(4-([(3R)-3-m...)
Show SMILES C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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n/an/a 2.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>3.16E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292985
PNG
(3-((1-[(4-([(3S)-3-Methyl-1-piperazinyl]methyl)phe...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(c3)C#N)cc2)CCN1 |r|
Show InChI InChI=1S/C26H33N5O/c1-20-18-30(14-11-28-20)19-22-7-5-21(6-8-22)16-26(32)31-12-9-24(10-13-31)29-25-4-2-3-23(15-25)17-27/h2-8,15,20,24,28-29H,9-14,16,18-19H2,1H3/t20-/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292980
PNG
(1-[(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
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n/an/a 4.10E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292985
PNG
(3-((1-[(4-([(3S)-3-Methyl-1-piperazinyl]methyl)phe...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(c3)C#N)cc2)CCN1 |r|
Show InChI InChI=1S/C26H33N5O/c1-20-18-30(14-11-28-20)19-22-7-5-21(6-8-22)16-26(32)31-12-9-24(10-13-31)29-25-4-2-3-23(15-25)17-27/h2-8,15,20,24,28-29H,9-14,16,18-19H2,1H3/t20-/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292980
PNG
(1-[(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
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n/an/a 5.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
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