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Compile Data Set for Download or QSAR

Found 1100 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 17A1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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))
BDBM50435992
PNG
(CHEMBL2392006)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1ccnc1
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17-,18-,19-,21-,22-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50075389
PNG
(CHEMBL3415119)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1ccnn1
Show InChI InChI=1/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16-,17-,18-,20-,21-/s2
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1.40n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063476
PNG
((3S,10R,13S)-10,13-Dimethyl-17-[1,2,3]triazol-1-yl...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnn1
Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16?,17?,18?,20-,21-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063475
PNG
((10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-1,2,6,7,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1ccnc1
Show InChI InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17?,18?,19?,21-,22-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50075391
PNG
(CHEMBL3415124)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC=C2n1ccnc1
Show InChI InChI=1/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17-,18-,19-,21-,22-/s2
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1.90n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50409039
PNG
(CHEMBL2111951)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)C1=CC[C@@H]2[C@H]1CN1
Show InChI InChI=1S/C21H31NO/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19-12-22-19)21(16,2)10-8-17(15)20/h3,5,14-15,17-19,22-23H,4,6-12H2,1-2H3/t14-,15-,17-,18+,19+,20-,21-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17 from human testicular microsomes


J Med Chem 43: 4437-45 (2000)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50094191
PNG
(17-Aziridin-2-ylmethyl-10,13-dimethyl-2,3,4,7,8,9,...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2CC1CN1
Show InChI InChI=1S/C22H35NO/c1-21-9-7-17(24)12-15(21)3-5-18-19-6-4-14(11-16-13-23-16)22(19,2)10-8-20(18)21/h3,14,16-20,23-24H,4-13H2,1-2H3
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6n/an/an/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17 from human testicular microsomes


J Med Chem 43: 4437-45 (2000)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063479
PNG
((10R,13S)-10,13-Dimethyl-17-[1,2,3]triazol-1-yl-1,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1ccnn1
Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
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8n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50409041
PNG
(CHEMBL2111947)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H]1CN1
Show InChI InChI=1S/C21H33NO/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19-12-22-19)21(16,2)10-8-17(15)20/h3,14-19,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,21-/m0/s1
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8n/an/an/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17 from human testicular microsomes


J Med Chem 43: 4437-45 (2000)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50075392
PNG
(CHEMBL3415125)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC=C2n1ccnn1
Show InChI InChI=1/C21H27N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/s2
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8n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063480
PNG
((3S,10R,13S)-10,13-Dimethyl-17-[1,2,4]triazol-1-yl...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1cncn1
Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3/t15-,16?,17?,18?,20-,21-/m0/s1
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23n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50075388
PNG
(CHEMBL3415117)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cncn1
Show InChI InChI=1/C21H29N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3/t15-,16-,17-,18-,20-,21-/s2
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23n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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38n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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38n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50075390
PNG
(CHEMBL3415123)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC=C2n1cncn1
Show InChI InChI=1/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/s2
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41n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50063478
PNG
((10R,13S)-10,13-Dimethyl-17-[1,2,4]triazol-1-yl-1,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2n1cncn1
Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
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41n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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54n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 17alpha,20-lyase


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128548
PNG
(1-(1-Biphenyl-4-yl-2-phenyl-methyl)-1H-imidazole |...)
Show SMILES c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
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56.5n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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81.5n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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109n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for cholesterol 17-alpha-hydroxylase


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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243n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM31773
PNG
(ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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325n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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447n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 17-alpha,20-lyase


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50370218
PNG
(TIOCONAZOLE)
Show SMILES Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
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505n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50128554
PNG
(1-(2,6-Dichloro-phenyl)-2-(2,4-dichloro-phenyl)-3-...)
Show SMILES OC(Cc1c(Cl)cccc1Cl)(Cn1ccnc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H14Cl4N2O/c19-12-4-5-14(17(22)8-12)18(25,10-24-7-6-23-11-24)9-13-15(20)2-1-3-16(13)21/h1-8,11,25H,9-10H2
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610n/an/an/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 17A1 activity


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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1.63E+3n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for cholesterol 17-alpha-hydroxylase


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM144614
PNG
(US8969586, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM140958
PNG
(US8916553, 198)
Show SMILES Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1OCC(F)(F)F
Show InChI InChI=1S/C15H15F3N2O3S/c1-10-7-11(20-24(2,21)22)3-4-12(10)13-8-19-6-5-14(13)23-9-15(16,17)18/h3-8,20H,9H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50031677
PNG
((S)-13-Methyl-17-pyridin-3-yl-7,8,9,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC=C2c1cccnc1
Show InChI InChI=1S/C23H25NO/c1-23-11-10-19-18-7-5-17(25)13-15(18)4-6-20(19)22(23)9-8-21(23)16-3-2-12-24-14-16/h2-3,5,7-8,12-14,19-20,22,25H,4,6,9-11H2,1H3/t19?,20?,22?,23-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50052668
PNG
(Adamantane-1-carboxylic acid (S)-1-pyridin-4-yl-et...)
Show SMILES C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
Show InChI InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM158474
PNG
(US9029399, 46A | US9339501, 46A)
Show SMILES Clc1cc(cc(Cl)n1)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C16H14Cl2N4O/c17-14-7-11(8-15(18)20-14)21-5-6-22(16(21)23)13-9-19-4-3-12(13)10-1-2-10/h3-4,7-10H,1-2,5-6H2
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n/an/a 1.90n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9339501 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM158474
PNG
(US9029399, 46A | US9339501, 46A)
Show SMILES Clc1cc(cc(Cl)n1)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C16H14Cl2N4O/c17-14-7-11(8-15(18)20-14)21-5-6-22(16(21)23)13-9-19-4-3-12(13)10-1-2-10/h3-4,7-10H,1-2,5-6H2
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n/an/a 1.90n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9029399 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM140963
PNG
(US8916553, 225)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C1CC1
Show InChI InChI=1S/C16H18N2O3S/c1-21-16-9-12(18-22(2,19)20)5-6-14(16)15-10-17-8-7-13(15)11-3-4-11/h5-11,18H,3-4H2,1-2H3
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n/an/a 2.10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM140959
PNG
(US8916553, 217)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C
Show InChI InChI=1S/C14H16N2O3S/c1-10-6-7-15-9-13(10)12-5-4-11(8-14(12)19-2)16-20(3,17)18/h4-9,16H,1-3H3
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n/an/a 2.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50031669
PNG
((3R,5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-2,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM132182
PNG
(USRE45173, 121A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C16H15N5O/c1-11-4-5-17-10-15(11)21-7-6-20(16(21)22)13-3-2-12-9-18-19-14(12)8-13/h2-5,8-10H,6-7H2,1H3,(H,18,19)
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n/an/a 2.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50031677
PNG
((S)-13-Methyl-17-pyridin-3-yl-7,8,9,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC=C2c1cccnc1
Show InChI InChI=1S/C23H25NO/c1-23-11-10-19-18-7-5-17(25)13-15(18)4-6-20(19)22(23)9-8-21(23)16-3-2-12-24-14-16/h2-3,5,7-8,12-14,19-20,22,25H,4,6,9-11H2,1H3/t19?,20?,22?,23-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM132216
PNG
(USRE45173, 155A | USRE45173, 192A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc(s1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3OS/c1-9-4-5-18-8-10(9)19-6-7-20(13(19)21)12-3-2-11(22-12)14(15,16)17/h2-5,8H,6-7H2,1H3
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n/an/a 2.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM132216
PNG
(USRE45173, 155A | USRE45173, 192A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc(s1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3OS/c1-9-4-5-18-8-10(9)19-6-7-20(13(19)21)12-3-2-11(22-12)14(15,16)17/h2-5,8H,6-7H2,1H3
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n/an/a 2.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM140936
PNG
(US8916553, 147)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(OC)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C23H20N2O4S/c1-28-18-8-10-19(11-9-18)30(26,27)25-17-7-12-21(23(13-17)29-2)22-15-24-14-16-5-3-4-6-20(16)22/h3-15,25H,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50052669
PNG
(Adamantane-1-carboxylic acid 1-methyl-1-pyridin-4-...)
Show SMILES CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
Show InChI InChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3
PDB

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Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM158445
PNG
(US9029399, 19A | US9339501, 19A)
Show SMILES Cc1coc2ccc(cc12)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C20H19N3O2/c1-13-12-25-19-5-4-15(10-17(13)19)22-8-9-23(20(22)24)18-11-21-7-6-16(18)14-2-3-14/h4-7,10-12,14H,2-3,8-9H2,1H3
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US Patent
n/an/a 2.70n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9339501 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM158445
PNG
(US9029399, 19A | US9339501, 19A)
Show SMILES Cc1coc2ccc(cc12)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C20H19N3O2/c1-13-12-25-19-5-4-15(10-17(13)19)22-8-9-23(20(22)24)18-11-21-7-6-16(18)14-2-3-14/h4-7,10-12,14H,2-3,8-9H2,1H3
PDB

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n/an/a 2.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9029399 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM140934
PNG
(US8916553, 143)
Show SMILES COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C22H18N2O3S/c1-27-22-13-17(24-28(25,26)18-8-3-2-4-9-18)11-12-20(22)21-15-23-14-16-7-5-6-10-19(16)21/h2-15,24H,1H3
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n/an/a 2.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50031665
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,6,7,8,9...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
Show InChI InChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-20-8-7-19(15-4-3-11-25-14-15)24(20,2)13-21(27)22(18)23/h3-4,7,11-12,14,18,20,22H,5-6,8-10,13H2,1-2H3/t18?,20?,22?,23-,24+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
PDB

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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM132118
PNG
(USRE45173, 29A)
Show SMILES Cc1coc2ccc(cc12)N1CCN(C1=O)c1cnccc1C
Show InChI InChI=1S/C18H17N3O2/c1-12-5-6-19-10-16(12)21-8-7-20(18(21)22)14-3-4-17-15(9-14)13(2)11-23-17/h3-6,9-11H,7-8H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
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