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PubMed code 21978946

Compile data set for download or QSAR
Found 45 hits of Enzyme Inhibition Constant Data   
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 17A1


(Homo sapiens (human))
BDBM50358192
PNG
(CHEMBL1921975)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@](O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)/t19-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50338363
PNG
(CHEMBL1682893 | rac-6-[1-Hydroxy-1-(1H-imidazol-4-...)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 6.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358195
PNG
(CHEMBL1921979)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1CCn2cncc12
Show InChI InChI=1S/C18H17N3O/c1-19-18(22)15-5-3-12-8-14(4-2-13(12)9-15)16-6-7-21-11-20-10-17(16)21/h2-5,8-11,16H,6-7H2,1H3,(H,19,22)
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358195
PNG
(CHEMBL1921979)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1CCn2cncc12
Show InChI InChI=1S/C18H17N3O/c1-19-18(22)15-5-3-12-8-14(4-2-13(12)9-15)16-6-7-21-11-20-10-17(16)21/h2-5,8-11,16H,6-7H2,1H3,(H,19,22)
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n/an/a 15n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50338363
PNG
(CHEMBL1682893 | rac-6-[1-Hydroxy-1-(1H-imidazol-4-...)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358197
PNG
(CHEMBL1921981)
Show SMILES NC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C17H15N3O2/c18-16(21)13-2-1-12-8-14(4-3-11(12)7-13)17(22)5-6-20-10-19-9-15(17)20/h1-4,7-10,22H,5-6H2,(H2,18,21)
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n/an/a 24n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358197
PNG
(CHEMBL1921981)
Show SMILES NC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C17H15N3O2/c18-16(21)13-2-1-12-8-14(4-3-11(12)7-13)17(22)5-6-20-10-19-9-15(17)20/h1-4,7-10,22H,5-6H2,(H2,18,21)
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n/an/a 29n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358193
PNG
(CHEMBL1921977)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
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n/an/a 38n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358202
PNG
(CHEMBL1921985)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358193
PNG
(CHEMBL1921977)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
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n/an/a 54n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358194
PNG
(CHEMBL1921978)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1(O)c2cncn2CC1(C)C
Show InChI InChI=1S/C20H21N3O2/c1-19(2)11-23-12-22-10-17(23)20(19,25)16-7-6-13-8-15(18(24)21-3)5-4-14(13)9-16/h4-10,12,25H,11H2,1-3H3,(H,21,24)
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n/an/a 88n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358199
PNG
(CHEMBL1921983)
Show SMILES OC1(CCn2cncc12)c1ccc2cc(ccc2c1)C(=O)NC1CC1
Show InChI InChI=1S/C20H19N3O2/c24-19(22-17-5-6-17)15-2-1-14-10-16(4-3-13(14)9-15)20(25)7-8-23-12-21-11-18(20)23/h1-4,9-12,17,25H,5-8H2,(H,22,24)
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n/an/a 100n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358194
PNG
(CHEMBL1921978)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1(O)c2cncn2CC1(C)C
Show InChI InChI=1S/C20H21N3O2/c1-19(2)11-23-12-22-10-17(23)20(19,25)16-7-6-13-8-15(18(24)21-3)5-4-14(13)9-16/h4-10,12,25H,11H2,1-3H3,(H,21,24)
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n/an/a 110n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358198
PNG
(CHEMBL1921982)
Show SMILES CCNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C19H19N3O2/c1-2-21-18(23)15-4-3-14-10-16(6-5-13(14)9-15)19(24)7-8-22-12-20-11-17(19)22/h3-6,9-12,24H,2,7-8H2,1H3,(H,21,23)
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n/an/a 110n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358200
PNG
(CHEMBL1921984)
Show SMILES CC(C)NC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C20H21N3O2/c1-13(2)22-19(24)16-4-3-15-10-17(6-5-14(15)9-16)20(25)7-8-23-12-21-11-18(20)23/h3-6,9-13,25H,7-8H2,1-2H3,(H,22,24)
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n/an/a 160n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358202
PNG
(CHEMBL1921985)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358198
PNG
(CHEMBL1921982)
Show SMILES CCNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C19H19N3O2/c1-2-21-18(23)15-4-3-14-10-16(6-5-13(14)9-15)19(24)7-8-22-12-20-11-17(19)22/h3-6,9-12,24H,2,7-8H2,1H3,(H,21,23)
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n/an/a 190n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358199
PNG
(CHEMBL1921983)
Show SMILES OC1(CCn2cncc12)c1ccc2cc(ccc2c1)C(=O)NC1CC1
Show InChI InChI=1S/C20H19N3O2/c24-19(22-17-5-6-17)15-2-1-14-10-16(4-3-13(14)9-15)20(25)7-8-23-12-21-11-18(20)23/h1-4,9-12,17,25H,5-8H2,(H,22,24)
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n/an/a 290n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358200
PNG
(CHEMBL1921984)
Show SMILES CC(C)NC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C20H21N3O2/c1-13(2)22-19(24)16-4-3-15-10-17(6-5-14(15)9-16)20(25)7-8-23-12-21-11-18(20)23/h3-6,9-13,25H,7-8H2,1-2H3,(H,22,24)
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n/an/a 400n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50358196
PNG
(CHEMBL1921980)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(C)(O)c1cncn1C
Show InChI InChI=1S/C18H19N3O2/c1-18(23,16-10-20-11-21(16)3)15-7-6-12-8-14(17(22)19-2)5-4-13(12)9-15/h4-11,23H,1-3H3,(H,19,22)
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n/an/a 410n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358195
PNG
(CHEMBL1921979)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1CCn2cncc12
Show InChI InChI=1S/C18H17N3O/c1-19-18(22)15-5-3-12-8-14(4-2-13(12)9-15)16-6-7-21-11-20-10-17(16)21/h2-5,8-11,16H,6-7H2,1H3,(H,19,22)
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n/an/a<1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50358196
PNG
(CHEMBL1921980)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(C)(O)c1cncn1C
Show InChI InChI=1S/C18H19N3O2/c1-18(23,16-10-20-11-21(16)3)15-7-6-12-8-14(17(22)19-2)5-4-13(12)9-15/h4-11,23H,1-3H3,(H,19,22)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358194
PNG
(CHEMBL1921978)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1(O)c2cncn2CC1(C)C
Show InChI InChI=1S/C20H21N3O2/c1-19(2)11-23-12-22-10-17(23)20(19,25)16-7-6-13-8-15(18(24)21-3)5-4-14(13)9-16/h4-10,12,25H,11H2,1-3H3,(H,21,24)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50338363
PNG
(CHEMBL1682893 | rac-6-[1-Hydroxy-1-(1H-imidazol-4-...)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358196
PNG
(CHEMBL1921980)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(C)(O)c1cncn1C
Show InChI InChI=1S/C18H19N3O2/c1-18(23,16-10-20-11-21(16)3)15-7-6-12-8-14(17(22)19-2)5-4-13(12)9-15/h4-11,23H,1-3H3,(H,19,22)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358192
PNG
(CHEMBL1921975)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@](O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)/t19-/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358193
PNG
(CHEMBL1921977)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358200
PNG
(CHEMBL1921984)
Show SMILES CC(C)NC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C20H21N3O2/c1-13(2)22-19(24)16-4-3-15-10-17(6-5-14(15)9-16)20(25)7-8-23-12-21-11-18(20)23/h3-6,9-13,25H,7-8H2,1-2H3,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358197
PNG
(CHEMBL1921981)
Show SMILES NC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C17H15N3O2/c18-16(21)13-2-1-12-8-14(4-3-11(12)7-13)17(22)5-6-20-10-19-9-15(17)20/h1-4,7-10,22H,5-6H2,(H2,18,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358202
PNG
(CHEMBL1921985)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358198
PNG
(CHEMBL1921982)
Show SMILES CCNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12
Show InChI InChI=1S/C19H19N3O2/c1-2-21-18(23)15-4-3-14-10-16(6-5-13(14)9-15)19(24)7-8-22-12-20-11-17(19)22/h3-6,9-12,24H,2,7-8H2,1H3,(H,21,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358199
PNG
(CHEMBL1921983)
Show SMILES OC1(CCn2cncc12)c1ccc2cc(ccc2c1)C(=O)NC1CC1
Show InChI InChI=1S/C20H19N3O2/c24-19(22-17-5-6-17)15-2-1-14-10-16(4-3-13(14)9-15)20(25)7-8-23-12-21-11-18(20)23/h1-4,9-12,17,25H,5-8H2,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2C19 assessed as (S)-mephenytoin 4'-hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP1A2 assessed as 7-ethoxyresorufin O-deethylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2E1 assessed as 4-nitrophenol hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP3A4 assessed as testosterone 6beta-hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2C9 (Arg) assessed as Tolbutamide hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2D6 assessed as (+)-bufuralol 1'-hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2C9 (Arg) assessed as Tolbutamide hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2C8 assessed as Tolbutamide hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2B6 assessed as ethoxycoumarin O-deethylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2A6 assessed as coumarin 7-hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%