Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 50030402
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295628(CHEMBL571003 | rac-3'-Fluoro-4'-(1-imidazol-1-yl-p...)
Show SMILES CCC(c1ccc(cc1F)-c1ccc(O)c(O)c1)n1ccnc1
Show InChI InChI=1S/C18H17FN2O2/c1-2-16(21-8-7-20-11-21)14-5-3-12(9-15(14)19)13-4-6-17(22)18(23)10-13/h3-11,16,22-23H,2H2,1H3
Affinity DataIC50: 52nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM25458((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
Affinity DataIC50: 72nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295627(CHEMBL556280 | rac-3'-Fluoro-4'-(1-imidazol-1-yl-p...)
Show SMILES CCC(c1ccc(cc1F)-c1ccc(O)cc1)n1ccnc1
Show InChI InChI=1S/C18H17FN2O/c1-2-18(21-10-9-20-12-21)16-8-5-14(11-17(16)19)13-3-6-15(22)7-4-13/h3-12,18,22H,2H2,1H3
Affinity DataIC50: 90nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295632(CHEMBL541941 | rac-3-Chloro-4'-(1-imidazol-1-yl-pr...)
Show SMILES CCC(c1ccc(cc1)-c1ccc(O)c(Cl)c1)n1ccnc1
Show InChI InChI=1S/C18H17ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h3-12,17,22H,2H2,1H3
Affinity DataIC50: 91nMAssay Description:Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsome at 1 uMMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295625(CHEMBL551253 | rac-4'-(1-Imidazol-1-yl-propyl)-bip...)
Show SMILES CCC(c1ccc(cc1)-c1ccc(O)c(O)c1)n1ccnc1
Show InChI InChI=1S/C18H18N2O2/c1-2-16(20-10-9-19-12-20)14-5-3-13(4-6-14)15-7-8-17(21)18(22)11-15/h3-12,16,21-22H,2H2,1H3
Affinity DataIC50: 152nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295624(CHEMBL556833 | rac-4'-(1-Imidazol-1-yl-propyl)-bip...)
Show SMILES CCC(c1ccc(cc1)-c1cccc(O)c1)n1ccnc1
Show InChI InChI=1S/C18H18N2O/c1-2-18(20-11-10-19-13-20)15-8-6-14(7-9-15)16-4-3-5-17(21)12-16/h3-13,18,21H,2H2,1H3
Affinity DataIC50: 164nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295629(CHEMBL540997 | rac-1-[1-(3'-Methoxy-biphenyl-4-yl)...)
Show SMILES CCC(c1ccc(cc1)-c1cccc(OC)c1)n1ccnc1
Show InChI InChI=1S/C19H20N2O/c1-3-19(21-12-11-20-14-21)16-9-7-15(8-10-16)17-5-4-6-18(13-17)22-2/h4-14,19H,3H2,1-2H3
Affinity DataIC50: 188nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295626(CHEMBL565098 | rac-4'-(1-Imidazol-1-yl-propyl)-bip...)
Show SMILES CCC(c1ccc(cc1)-c1cc(O)cc(O)c1)n1ccnc1
Show InChI InChI=1S/C18H18N2O2/c1-2-18(20-8-7-19-12-20)14-5-3-13(4-6-14)15-9-16(21)11-17(22)10-15/h3-12,18,21-22H,2H2,1H3
Affinity DataIC50: 195nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295632(CHEMBL541941 | rac-3-Chloro-4'-(1-imidazol-1-yl-pr...)
Show SMILES CCC(c1ccc(cc1)-c1ccc(O)c(Cl)c1)n1ccnc1
Show InChI InChI=1S/C18H17ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h3-12,17,22H,2H2,1H3
Affinity DataIC50: 217nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50272067(4'-(1H -Imidazol-1-yl-propyl)-biphenyl-4-ol | CHEM...)
Show SMILES CCC(c1ccc(cc1)-c1ccc(O)cc1)n1ccnc1
Show InChI InChI=1S/C18H18N2O/c1-2-18(20-12-11-19-13-20)16-5-3-14(4-6-16)15-7-9-17(21)10-8-15/h3-13,18,21H,2H2,1H3
Affinity DataIC50: 231nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295631(CHEMBL557233 | rac-4'-(1-Imidazol-1-yl-propyl)-3-m...)
Show SMILES CCC(c1ccc(cc1)-c1ccc(O)c(C)c1)n1ccnc1
Show InChI InChI=1S/C19H20N2O/c1-3-18(21-11-10-20-13-21)16-6-4-15(5-7-16)17-8-9-19(22)14(2)12-17/h4-13,18,22H,3H2,1-2H3
Affinity DataIC50: 261nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM50295630(CHEMBL557232 | rac-4'-(1-Imidazol-1-yl-propyl)-3,5...)
Show SMILES CCC(c1ccc(cc1)-c1cc(C)c(O)c(C)c1)n1ccnc1
Show InChI InChI=1S/C20H22N2O/c1-4-19(22-10-9-21-13-22)17-7-5-16(6-8-17)18-11-14(2)20(23)15(3)12-18/h5-13,19,23H,4H2,1-3H3
Affinity DataIC50: 379nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM25458((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
Affinity DataIC50: 1.61E+3nMAssay Description:Inhibition of recombinant CYP11B1 expressed in expressed in V79MZh11B1 cellsMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM25458((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
Affinity DataIC50: 2.70E+3nMAssay Description:Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomeMore data for this Ligand-Target Pair
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Saarland University

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataIC50: 2.78E+3nMAssay Description:Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductaseMore data for this Ligand-Target Pair