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PubMed code 11063622

Compile data set for download or QSAR
Found 60 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093602
PNG
(17-(1H-Imidazol-4-yl)-10,13-dimethyl-2,3,4,7,8,9,1...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2c1cnc[nH]1
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3,(H,23,24)
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n/an/a 40n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of human Cytochrome P450 17


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type II expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409034
PNG
(CHEMBL2112731)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,23H,4-8,10-13H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093600
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12-13,16,18-19H,4-5,7-11H2,1-3H3
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n/an/a 100n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50409033
PNG
(CHEMBL2112735)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h9,13,16-19,23H,3-8,10-12H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409032
PNG
(CHEMBL2112737)
Show SMILES CC(N=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,13,15-16,18-19,23H,5,7-12H2,1-3H3/t13?,15-,16-,18?,19-,20-,21+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409033
PNG
(CHEMBL2112735)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h9,13,16-19,23H,3-8,10-12H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093602
PNG
(17-(1H-Imidazol-4-yl)-10,13-dimethyl-2,3,4,7,8,9,1...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2c1cnc[nH]1
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3,(H,23,24)
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n/an/a 180n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of rat Cytochrome P450 17


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093591
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CC=C2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H27NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6-7,12-13,16,19H,4-5,8-11H2,1-3H3
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n/an/a 200n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409030
PNG
(CHEMBL2112747)
Show SMILES CC(N=O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,7,13,15-17,19,23H,5-6,8-12H2,1-3H3/t13?,15-,16-,17+,19-,20-,21+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409034
PNG
(CHEMBL2112731)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,23H,4-8,10-13H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093603
PNG
((3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H33NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,14,16-19,23H,4-13H2,1-2H3
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n/an/a 270n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093590
PNG
((10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,1...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-12H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093590
PNG
((10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,1...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-12H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409030
PNG
(CHEMBL2112747)
Show SMILES CC(N=O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,7,13,15-17,19,23H,5-6,8-12H2,1-3H3/t13?,15-,16-,17+,19-,20-,21+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093598
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,7,8,9,...)
Show SMILES CC(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H31NO3/c1-13(23-26)10-14-4-5-17-16-12-20(25)19-11-15(24)6-8-22(19,3)18(16)7-9-21(14,17)2/h11,13-14,16-18H,4-10,12H2,1-3H3
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n/an/a 430n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50409033
PNG
(CHEMBL2112735)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h9,13,16-19,23H,3-8,10-12H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093592
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,2,6,7,...)
Show SMILES CC(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H33NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h13-15,18-20H,4-12H2,1-3H3
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n/an/a 470n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409032
PNG
(CHEMBL2112737)
Show SMILES CC(N=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,13,15-16,18-19,23H,5,7-12H2,1-3H3/t13?,15-,16-,18?,19-,20-,21+/m0/s1
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n/an/a 520n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50409034
PNG
(CHEMBL2112731)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,23H,4-8,10-13H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
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n/an/a 520n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093590
PNG
((10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,1...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-12H2,1-2H3
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n/an/a 520n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 540n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093594
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11H2,1-3H3/t13?,16?,17-,18?,19?,20?,21?/m1/s1
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n/an/a 580n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
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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n/an/a 740n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093598
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,7,8,9,...)
Show SMILES CC(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H31NO3/c1-13(23-26)10-14-4-5-17-16-12-20(25)19-11-15(24)6-8-22(19,3)18(16)7-9-21(14,17)2/h11,13-14,16-18H,4-10,12H2,1-3H3
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n/an/a 860n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type II expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093590
PNG
((10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,1...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-12H2,1-2H3
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n/an/a 890n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type II expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093592
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,2,6,7,...)
Show SMILES CC(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H33NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h13-15,18-20H,4-12H2,1-3H3
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n/an/a 900n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093598
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,7,8,9,...)
Show SMILES CC(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H31NO3/c1-13(23-26)10-14-4-5-17-16-12-20(25)19-11-15(24)6-8-22(19,3)18(16)7-9-21(14,17)2/h11,13-14,16-18H,4-10,12H2,1-3H3
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n/an/a 900n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093594
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11H2,1-3H3/t13?,16?,17-,18?,19?,20?,21?/m1/s1
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n/an/a 1.17E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093596
PNG
(1-(3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,1...)
Show SMILES CC(CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H35NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h4,14-15,17-20,24H,5-13H2,1-3H3
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n/an/a 1.18E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093594
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11H2,1-3H3/t13?,16?,17-,18?,19?,20?,21?/m1/s1
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n/an/a 1.63E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50409031
PNG
(CHEMBL2112746)
Show SMILES CC(N=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H33NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3/t13?,15-,16-,17+,18-,19-,20-,21+/m0/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 17 of human testicular microsomes at 25 uM progesterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093594
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11H2,1-3H3/t13?,16?,17-,18?,19?,20?,21?/m1/s1
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n/an/a 1.77E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093590
PNG
((10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,1...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-12H2,1-2H3
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093590
PNG
((10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,1...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-12H2,1-2H3
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n/an/a 2.44E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093595
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,7,8,9,1...)
Show SMILES CC(N=O)[C@H]1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO3/c1-12(22-25)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,12,14-17H,4-9,11H2,1-3H3/t12?,14?,15-,16?,17?,20?,21?/m1/s1
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093605
PNG
(1-(3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,1...)
Show SMILES CC(N=O)C1CC=C2C3CC=C4CC(O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,7,13,15-17,19,23H,5-6,8-12H2,1-3H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093593
PNG
((3-Hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,1...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,23H,4-8,10-13H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093594
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11H2,1-3H3/t13?,16?,17-,18?,19?,20?,21?/m1/s1
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50093592
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,2,6,7,...)
Show SMILES CC(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H33NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h13-15,18-20H,4-12H2,1-3H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093603
PNG
((3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2CCN=O
Show InChI InChI=1S/C21H33NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,14,16-19,23H,4-13H2,1-2H3
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n/an/a 2.76E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
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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n/an/a 2.80E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093598
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,7,8,9,...)
Show SMILES CC(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H31NO3/c1-13(23-26)10-14-4-5-17-16-12-20(25)19-11-15(24)6-8-22(19,3)18(16)7-9-21(14,17)2/h11,13-14,16-18H,4-10,12H2,1-3H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093595
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,7,8,9,1...)
Show SMILES CC(N=O)[C@H]1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO3/c1-12(22-25)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,12,14-17H,4-9,11H2,1-3H3/t12?,14?,15-,16?,17?,20?,21?/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093592
PNG
(17-(2-Hydroxyimino-propyl)-10,13-dimethyl-1,2,6,7,...)
Show SMILES CC(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H33NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h13-15,18-20H,4-12H2,1-3H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093596
PNG
(1-(3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,1...)
Show SMILES CC(CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)N=O
Show InChI InChI=1S/C22H35NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h4,14-15,17-20,24H,5-13H2,1-3H3
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093591
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CC=C2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H27NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6-7,12-13,16,19H,4-5,8-11H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093595
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,7,8,9,1...)
Show SMILES CC(N=O)[C@H]1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO3/c1-12(22-25)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,12,14-17H,4-9,11H2,1-3H3/t12?,14?,15-,16?,17?,20?,21?/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50093600
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12-13,16,18-19H,4-5,7-11H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50093600
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12-13,16,18-19H,4-5,7-11H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
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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n/an/a 6.70E+4n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093594
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11H2,1-3H3/t13?,16?,17-,18?,19?,20?,21?/m1/s1
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n/an/a>1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093591
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CC=C2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H27NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6-7,12-13,16,19H,4-5,8-11H2,1-3H3
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n/an/a>1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093605
PNG
(1-(3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,1...)
Show SMILES CC(N=O)C1CC=C2C3CC=C4CC(O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,7,13,15-17,19,23H,5-6,8-12H2,1-3H3
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n/an/a>1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093600
PNG
(17-(1-Hydroxyimino-ethyl)-10,13-dimethyl-1,2,6,7,8...)
Show SMILES CC(N=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Show InChI InChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12-13,16,18-19H,4-5,7-11H2,1-3H3
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n/an/a>1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50093593
PNG
((3-Hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,1...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=CCN=O
Show InChI InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,23H,4-8,10-13H2,1-2H3
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n/an/a>1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50409032
PNG
(CHEMBL2112737)
Show SMILES CC(N=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,13,15-16,18-19,23H,5,7-12H2,1-3H3/t13?,15-,16-,18?,19-,20-,21+/m0/s1
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n/an/a>1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50409030
PNG
(CHEMBL2112747)
Show SMILES CC(N=O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,7,13,15-17,19,23H,5-6,8-12H2,1-3H3/t13?,15-,16-,17+,19-,20-,21+/m0/s1
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%