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BDBM25458 (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol::ABT::Abiraterone::CB 7598::CHEMBL254328::US9487554, Abiraterone::US9611270, Example 5, abiraterone

SMILES: [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Key: InChIKey=GZOSMCIZMLWJML-VJLLXTKPSA-N

Data: 47 IC50

PDB links: 5 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 47 hits for monomerid = 25458   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 11B1, mitochondrial


(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
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n/an/a 1.61E+3n/an/an/an/an/an/a



Saarland University & Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate


J Med Chem 56: 6101-7 (2013)


Article DOI: 10.1021/jm400484p
BindingDB Entry DOI: 10.7270/Q2CJ8FX2
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
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n/an/a 48n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP17 (unknown origin)


ACS Med Chem Lett 7: 708-13 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00137
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University & Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH


J Med Chem 56: 6101-7 (2013)


Article DOI: 10.1021/jm400484p
BindingDB Entry DOI: 10.7270/Q2CJ8FX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/a7.437



Saarland University



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B2 (CYP11B2)


(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
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n/an/a 1.75E+3n/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by monitoring the conversion of deoxycorticosterone to corticosterone in the presence of inhibitor compounds. The pro...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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
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n/an/a 2.70E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(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
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n/an/a 1.61E+3n/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by monitoring the conversion of deoxycorticosterone to corticosterone in the presence of inhibitor compounds. The pro...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
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
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US Patent
n/an/a 29n/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The inhibition of CYP17A1 by the test compounds was evaluated using a recombinant enzyme. Human CYP17A1 was expressed in E. coli (Ehmer, P. B. et al....


US Patent US9487554 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99Q9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 4n/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)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 19A1


(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
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n/an/a>2.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
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
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n/an/a 800n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli


J Med Chem 58: 2077-87 (2015)


Article DOI: 10.1021/jm501239f
BindingDB Entry DOI: 10.7270/Q2MS3VFF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli


Bioorg Med Chem Lett 18: 267-73 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.079
BindingDB Entry DOI: 10.7270/Q2833RSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase


Bioorg Med Chem 16: 7715-27 (2008)


Article DOI: 10.1016/j.bmc.2008.07.011
BindingDB Entry DOI: 10.7270/Q2222TK7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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
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n/an/a 1.61E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP11B1 expressed in expressed in V79MZh11B1 cells


Eur J Med Chem 44: 2765-75 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.002
BindingDB Entry DOI: 10.7270/Q24B31BB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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
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n/an/a 2.70E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsome


Eur J Med Chem 44: 2765-75 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.002
BindingDB Entry DOI: 10.7270/Q24B31BB
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase


Eur J Med Chem 44: 2765-75 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.002
BindingDB Entry DOI: 10.7270/Q24B31BB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli


J Med Chem 53: 5749-58 (2010)


Article DOI: 10.1021/jm100317b
BindingDB Entry DOI: 10.7270/Q24B31J1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human progesterone 17-alpha-hydroxylase.


J Med Chem 41: 5375-81 (1999)


Article DOI: 10.1021/jm981017j
BindingDB Entry DOI: 10.7270/Q21C1XKW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 800n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 800n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escherichia coli


J Med Chem 48: 2972-84 (2005)


Article DOI: 10.1021/jm040202w
BindingDB Entry DOI: 10.7270/Q2TH8NHV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University and Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli using progesterone substrate


J Med Chem 55: 6629-33 (2012)


Article DOI: 10.1021/jm3003872
BindingDB Entry DOI: 10.7270/Q2Q241CP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase


Bioorg Med Chem 16: 1992-2010 (2008)


Article DOI: 10.1016/j.bmc.2007.10.094
BindingDB Entry DOI: 10.7270/Q29W0GBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
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
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n/an/a 220n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat testicular CYP17


Bioorg Med Chem 16: 1992-2010 (2008)


Article DOI: 10.1016/j.bmc.2007.10.094
BindingDB Entry DOI: 10.7270/Q29W0GBN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
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
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n/an/a 13n/an/an/an/an/an/a



University of Szeged

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat testicular C17,20-lyase assessed as androst-4-ene-3,17-dione formation using [3H]17-hydroxyprogesterone as substrate in pres...


Eur J Med Chem 120: 284-95 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.006
BindingDB Entry DOI: 10.7270/Q26Q2065
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
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
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n/an/a 13n/an/an/an/an/an/a



University of Szeged

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat testicular C17,20-lyase using [3H]17-hydroxyprogesterone as substrate preincubated for 20 mins


Eur J Med Chem 70: 649-60 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.038
BindingDB Entry DOI: 10.7270/Q2C24XVM
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method


J Med Chem 56: 1723-9 (2013)


Article DOI: 10.1021/jm301844q
BindingDB Entry DOI: 10.7270/Q22808ZV
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
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n/an/a 72n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate


J Med Chem 56: 1723-9 (2013)


Article DOI: 10.1021/jm301844q
BindingDB Entry DOI: 10.7270/Q22808ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 72n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase


J Med Chem 53: 5049-53 (2010)


Article DOI: 10.1021/jm100400a
BindingDB Entry DOI: 10.7270/Q2W37X9K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(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
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n/an/a 1.61E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZh cells


J Med Chem 53: 5049-53 (2010)


Article DOI: 10.1021/jm100400a
BindingDB Entry DOI: 10.7270/Q2W37X9K
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(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
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n/an/a 1.75E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZh cells


J Med Chem 53: 5049-53 (2010)


Article DOI: 10.1021/jm100400a
BindingDB Entry DOI: 10.7270/Q2W37X9K
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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
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n/an/a>5.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of CYP19 in human placental microsomes


J Med Chem 53: 5049-53 (2010)


Article DOI: 10.1021/jm100400a
BindingDB Entry DOI: 10.7270/Q2W37X9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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
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n/an/a 2.70E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes


J Med Chem 53: 5049-53 (2010)


Article DOI: 10.1021/jm100400a
BindingDB Entry DOI: 10.7270/Q2W37X9K
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
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US Patent
n/an/a 130n/an/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...


US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 21A2


(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
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n/an/a 296n/an/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...


US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Bile salt export pump


(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
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(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
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(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
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(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
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
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
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n/an/a 36n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP17 expressed in human A549 cell membranes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pr...


Eur J Med Chem 132: 157-172 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SB4858
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
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
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n/an/a 25n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mi...


Eur J Med Chem 132: 157-172 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SB4858
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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
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n/an/a 2.70E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of human hepatic CYP3A4


Eur J Med Chem 132: 157-172 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SB4858
More data for this
Ligand-Target Pair
Cytochrome P450 21


(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
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n/an/a 32n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesteron...


J Med Chem 61: 4946-4960 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00419
BindingDB Entry DOI: 10.7270/Q2D2217B
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
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n/an/a 4.90n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant expressed in Escherichia coli DH5alpha assessed as decrease in progester...


J Med Chem 61: 4946-4960 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00419
BindingDB Entry DOI: 10.7270/Q2D2217B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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n/an/a 9.40n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant expressed in Escherichia coli JM109 cells assessed as decrease in proges...


J Med Chem 61: 4946-4960 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00419
BindingDB Entry DOI: 10.7270/Q2D2217B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(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
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n/an/a 230n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged recombinant human CYP3A4 assessed as decrease in metabolism of luciferin isopropyl alcohol preincubated for 3 min...


J Med Chem 61: 4946-4960 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00419
BindingDB Entry DOI: 10.7270/Q2D2217B
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(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
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n/an/a 1.75E+3n/an/an/an/an/an/a



Saarland University & Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate


J Med Chem 56: 6101-7 (2013)


Article DOI: 10.1021/jm400484p
BindingDB Entry DOI: 10.7270/Q2CJ8FX2
More data for this
Ligand-Target Pair