BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 35 hits of ic50 for UniProtKB: P08686   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 4n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM314740
PNG
(US9611270, Example 42)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(C(N)=O)=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:24,t:10|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 8n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203335
PNG
(CHEMBL3891718)
Show SMILES Cn1ccnc1S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM314736
PNG
(US9611270, Example 33)
Show SMILES C[C@]12CC[C@H]3[C@@H](C\C(=N/O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 10n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203337
PNG
(CHEMBL3980889)
Show SMILES CS(=O)(=O)CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203333
PNG
(CHEMBL3968178)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203339
PNG
(CHEMBL3922888)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)O1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203340
PNG
(CHEMBL3938615)
Show SMILES FC(F)(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 49n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203336
PNG
(CHEMBL3894912)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 51n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203342
PNG
(CHEMBL3952032)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)O1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203334
PNG
(CHEMBL3931836)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CCOCC2)O1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 123n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203341
PNG
(CHEMBL3960724)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2cccs2)O1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 148n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203331
PNG
(CHEMBL3964421)
Show SMILES COCCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 166n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem
Article
n/an/a 248n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203332
PNG
(CHEMBL3913908)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 271n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents

Article
n/an/a 296n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM314738
PNG
(US9611270, Example 38)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(C#N)=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23,t:9|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 537n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21A2


(Homo sapiens (Human))
BDBM314739
PNG
(US9611270, Example 39 | US9611270, Example 41)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C4C[C@@H](O)CC[C@]34C)[N+]([O-])=O)[C@@H]1CC=C2c1cccnc1 |r,c:24,t:7|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 831n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent




US Patent US9611270 (2017)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50156282
PNG
(CHEMBL3780847)
Show SMILES [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@@]1(C)C2CC=C1c1cccnc1 |r,c:22,t:3|
Show InChI InChI=1/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+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.05E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substrate incubated for 120 mins by LC-MS method


ACS Med Chem Lett 7: 40-5 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203338
PNG
(CHEMBL3983734)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(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 |r|
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50004442
PNG
((2S,4S)-ketoconazole | 1-acetyl-4-(4-{[(2S,4S)-2-(...)
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+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/a 4.46E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50004441
PNG
((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...)
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.57E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50391846
PNG
(CHEMBL2147041 | US9133160, 31)
Show SMILES Cc1ccncc1-c1cccc2n(CC(F)(F)F)cnc12
Show InChI InChI=1S/C15H12F3N3/c1-10-5-6-19-7-12(10)11-3-2-4-13-14(11)20-9-21(13)8-15(16,17)18/h2-7,9H,8H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>7.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substrate incubated for 120 mins by LC-MS method


ACS Med Chem Lett 7: 40-5 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(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 |r|
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/a 9.01E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50206963
PNG
(CHEMBL3948337 | US9518055, Example 41)
Show SMILES Fc1ccc2nc(c(C3CC3)n2c1)-c1cncc2ccccc12
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck USA

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by su...


Bioorg Med Chem Lett 27: 143-146 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.003
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50206959
PNG
(CHEMBL3924257)
Show SMILES Cc1c(F)cncc1-c1nc2ccc(F)cn2c1C1CC1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck USA

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by su...


Bioorg Med Chem Lett 27: 143-146 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.003
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00054
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50092137
PNG
(CHEMBL3582481)
Show SMILES Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C16H12F3N3/c1-8-10(6-20-7-13(8)19)16-21-14-4-11(17)12(18)5-15(14)22(16)9-2-3-9/h4-7,9H,2-3H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00054
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50092153
PNG
(CHEMBL3582478)
Show SMILES CC(C)(O)c1cncc(c1)-c1nc2ccc(F)cc2n1C1CC1
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28?,35-,36-,37+,38-,39-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00054
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50206955
PNG
(CHEMBL3923127)
Show SMILES C[C@](O)(c1cncc(c1)-c1nc2ccc(F)cn2c1C1CC1)C(F)(F)F |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck USA

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by su...


Bioorg Med Chem Lett 27: 143-146 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.003
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50206961
PNG
(CHEMBL3893614 | US9518055, Example 31)
Show SMILES Fc1ccc2nc(c(C3CC3)n2c1)-c1cncc(F)c1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck USA

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by su...


Bioorg Med Chem Lett 27: 143-146 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.003
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50092142
PNG
(CHEMBL3582477)
Show SMILES CC(C)(O)c1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00054
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50206975
PNG
(CHEMBL3919759)
Show SMILES CCc1c(F)cncc1-c1nc2ccc(F)cn2c1C1CC1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck USA

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by su...


Bioorg Med Chem Lett 27: 143-146 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.003
More data for this
Ligand-Target Pair
Cytochrome P450 21


(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 |r|
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/a 1.12E+4n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 progesterone 2-alpha-hydroxylase


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair