Compile Data Set for Download or QSAR

Found 50 hits of ic50 for UniProtKB: P08686   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50216168 (CHEMBL132778) Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |t:3,24| Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50358201 (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 MCE PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203335 (CHEMBL3891718) Show SMILES Cn1ccnc1S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C28H30Cl2N6O5S/c1-33-10-9-32-27(33)42(37,38)36-14-12-35(13-15-36)22-3-5-23(6-4-22)39-17-24-18-40-28(41-24,19-34-11-8-31-20-34)25-7-2-21(29)16-26(25)30/h2-11,16,20,24H,12-15,17-19H2,1H3/t24-,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314740 (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| Show InChI InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314736 (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| Show InChI InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203337 (CHEMBL3980889) Show SMILES CS(=O)(=O)CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)19-41(35,36)32-12-10-31(11-13-32)21-3-5-22(6-4-21)37-15-23-16-38-26(39-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17,19H2,1H3/t23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314738 (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| Show InChI InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203333 (CHEMBL3968178) Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C25H26Cl2F2N4O5S/c26-18-1-6-22(23(27)13-18)25(16-31-8-7-30-17-31)37-15-21(38-25)14-36-20-4-2-19(3-5-20)32-9-11-33(12-10-32)39(34,35)24(28)29/h1-8,13,17,21,24H,9-12,14-16H2/t21-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203339 (CHEMBL3922888) Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)O1 |r| Show InChI InChI=1S/C27H30Cl2N4O5S/c28-20-1-8-25(26(29)15-20)27(18-31-10-9-30-19-31)37-17-23(38-27)16-36-22-4-2-21(3-5-22)32-11-13-33(14-12-32)39(34,35)24-6-7-24/h1-5,8-10,15,19,23-24H,6-7,11-14,16-18H2/t23-,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM25458 ((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 MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50456363 (CHEMBL4210737) Show SMILES [H][C@@]12C[C@@]11C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)C(=CC[C@@]3([H])[C@]1([H])C2)c1cccnc1 |r,c:19| Show InChI InChI=1S/C25H33NO/c1-23-9-8-22-19(21(23)6-5-20(23)16-4-3-11-26-15-16)12-17-13-25(17)14-18(27)7-10-24(22,25)2/h3-5,11,15,17-19,21-22,27H,6-10,12-14H2,1-2H3/t17-,18+,19+,21+,22+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203340 (CHEMBL3938615) Show SMILES FC(F)(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C25H25Cl2F3N4O5S/c26-18-1-6-22(23(27)13-18)24(16-32-8-7-31-17-32)38-15-21(39-24)14-37-20-4-2-19(3-5-20)33-9-11-34(12-10-33)40(35,36)25(28,29)30/h1-8,13,17,21H,9-12,14-16H2/t21-,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203336 (CHEMBL3894912) Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C27H32Cl2N4O5S/c1-20(2)39(34,35)33-13-11-32(12-14-33)22-4-6-23(7-5-22)36-16-24-17-37-27(38-24,18-31-10-9-30-19-31)25-8-3-21(28)15-26(25)29/h3-10,15,19-20,24H,11-14,16-18H2,1-2H3/t24-,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50435990 (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 MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203342 (CHEMBL3952032) Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)O1 |r| Show InChI InChI=1S/C26H27Cl2N5O5S/c27-20-1-6-24(25(28)15-20)26(18-31-9-8-30-19-31)37-17-23(38-26)16-36-22-4-2-21(3-5-22)32-10-12-33(13-11-32)39(34,35)14-7-29/h1-6,8-9,15,19,23H,10-14,16-18H2/t23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203334 (CHEMBL3931836) Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CCOCC2)O1 |r| Show InChI InChI=1S/C29H34Cl2N4O6S/c30-22-1-6-27(28(31)17-22)29(20-33-10-9-32-21-33)40-19-25(41-29)18-39-24-4-2-23(3-5-24)34-11-13-35(14-12-34)42(36,37)26-7-15-38-16-8-26/h1-6,9-10,17,21,25-26H,7-8,11-16,18-20H2/t25-,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	123	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203341 (CHEMBL3960724) Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2cccs2)O1 |r| Show InChI InChI=1S/C28H28Cl2N4O5S2/c29-21-3-8-25(26(30)16-21)28(19-32-10-9-31-20-32)38-18-24(39-28)17-37-23-6-4-22(5-7-23)33-11-13-34(14-12-33)41(35,36)27-2-1-15-40-27/h1-10,15-16,20,24H,11-14,17-19H2/t24-,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203331 (CHEMBL3964421) Show SMILES COCCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C27H32Cl2N4O6S/c1-36-14-15-40(34,35)33-12-10-32(11-13-33)22-3-5-23(6-4-22)37-17-24-18-38-27(39-24,19-31-9-8-30-20-31)25-7-2-21(28)16-26(25)29/h2-9,16,20,24H,10-15,17-19H2,1H3/t24-,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50456365 (CHEMBL4213452) Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C |r,t:3| Show InChI InChI=1S/C24H33NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-22,26-27H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,22-,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	234	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50435990 (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 MCE PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	248	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203332 (CHEMBL3913908) Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C26H30Cl2N4O5S/c1-2-38(33,34)32-13-11-31(12-14-32)21-4-6-22(7-5-21)35-16-23-17-36-26(37-23,18-30-10-9-29-19-30)24-8-3-20(27)15-25(24)28/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	271	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM25458 ((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 MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	296	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314732 (US9611270, Example 29) Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:22| Show InChI InChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314738 (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| Show InChI InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	537	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314740 (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| Show InChI InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	673	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314739 (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| Show InChI InChI=1S/C24H30N2O3/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26(28)29)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-20,27H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	831	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50156282 (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=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 PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/acsmedchemlett.5b00310 BindingDB Entry DOI: 10.7270/Q2TH8PK5
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50456366 (CHEMBL4214976) Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C\C(=N\O)[C@@]2([H])C[C@@H](O)CC[C@]12C |r,t:3| Show InChI InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22-/t16-,17-,19-,20-,21+,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50203338 (CHEMBL3983734) Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C25H28Cl2N4O5S/c1-37(32,33)31-12-10-30(11-13-31)20-3-5-21(6-4-20)34-15-22-16-35-25(36-22,17-29-9-8-28-18-29)23-7-2-19(26)14-24(23)27/h2-9,14,18,22H,10-13,15-17H2,1H3/t22-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM314733 (US9611270, Example 30) Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)N[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23| Show InChI InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(28)26-21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27H,6-10,12-13H2,1-2H3,(H,26,28)/t16-,17-,19-,20-,21-,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.61E+3	n/a	n/a	n/a	n/a	n/a	n/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
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM31768 (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 MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2X63PW4
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50004442 ((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 Similars	PubMed	n/a	n/a	4.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of Progesterone 21-hydroxylase cytochrome P450 21				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50004441 ((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 MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of Progesterone 21-hydroxylase cytochrome P450 21				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50391846 (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	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>7.50E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/acsmedchemlett.5b00310 BindingDB Entry DOI: 10.7270/Q2TH8PK5
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM31768 (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 MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	9.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of Progesterone 21-hydroxylase cytochrome P450 21				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50249048 (CHEMBL4080256) Show SMILES Cc1nn(-c2cncc(c2)[C@@](C)(O)C(F)(F)F)c2ccccc12 |r| Show InChI InChI=1S/C16H14F3N3O/c1-10-13-5-3-4-6-14(13)22(21-10)12-7-11(8-20-9-12)15(2,23)16(17,18)19/h3-9,23H,1-2H3/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories 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: 2384-2388 (2017) Article DOI: 10.1016/j.bmcl.2017.04.021 BindingDB Entry DOI: 10.7270/Q2MC92F2
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50249046 (CHEMBL4071689) Show SMILES C[C@](O)(c1cncc(c1)-n1nc(c2ccccc12)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C16H11F6N3O/c1-14(26,16(20,21)22)9-6-10(8-23-7-9)25-12-5-3-2-4-11(12)13(24-25)15(17,18)19/h2-8,26H,1H3/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories 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: 2384-2388 (2017) Article DOI: 10.1016/j.bmcl.2017.04.021 BindingDB Entry DOI: 10.7270/Q2MC92F2
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50249044 (CHEMBL4067000) Show SMILES CC(C)(O)c1cncc(c1)-n1ncc2c(cccc12)C(F)(F)F Show InChI InChI=1S/C16H14F3N3O/c1-15(2,23)10-6-11(8-20-7-10)22-14-5-3-4-13(16(17,18)19)12(14)9-21-22/h3-9,23H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories 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: 2384-2388 (2017) Article DOI: 10.1016/j.bmcl.2017.04.021 BindingDB Entry DOI: 10.7270/Q2MC92F2
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50092153 (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	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2K64KT8
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50092137 (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 Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2K64KT8
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50206961 (CHEMBL3893614 | US9518055, Example 31) Show SMILES Fc1ccc2nc(c(C3CC3)n2c1)-c1cncc(F)c1 Show InChI InChI=1S/C15H11F2N3/c16-11-3-4-13-19-14(10-5-12(17)7-18-6-10)15(9-1-2-9)20(13)8-11/h3-9H,1-2H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q20K2BK0
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50206959 (CHEMBL3924257) Show SMILES Cc1c(F)cncc1-c1nc2ccc(F)cn2c1C1CC1 Show InChI InChI=1S/C16H13F2N3/c1-9-12(6-19-7-13(9)18)15-16(10-2-3-10)21-8-11(17)4-5-14(21)20-15/h4-8,10H,2-3H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q20K2BK0
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50206955 (CHEMBL3923127) Show SMILES C[C@](O)(c1cncc(c1)-c1nc2ccc(F)cn2c1C1CC1)C(F)(F)F |r| Show InChI InChI=1S/C18H15F4N3O/c1-17(26,18(20,21)22)12-6-11(7-23-8-12)15-16(10-2-3-10)25-9-13(19)4-5-14(25)24-15/h4-10,26H,2-3H2,1H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q20K2BK0
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50249045 (CHEMBL4098297) Show SMILES Cc1nn(-c2cncc(c2)[C@](C)(O)C(F)(F)F)c2ccccc12 |r| Show InChI InChI=1S/C16H14F3N3O/c1-10-13-5-3-4-6-14(13)22(21-10)12-7-11(8-20-9-12)15(2,23)16(17,18)19/h3-9,23H,1-2H3/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories 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: 2384-2388 (2017) Article DOI: 10.1016/j.bmcl.2017.04.021 BindingDB Entry DOI: 10.7270/Q2MC92F2
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50249047 (CHEMBL4080420) Show SMILES Cc1nn(-c2cncc(c2)C(C)(C)O)c2cccc(F)c12 Show InChI InChI=1S/C16H16FN3O/c1-10-15-13(17)5-4-6-14(15)20(19-10)12-7-11(8-18-9-12)16(2,3)21/h4-9,21H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories 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: 2384-2388 (2017) Article DOI: 10.1016/j.bmcl.2017.04.021 BindingDB Entry DOI: 10.7270/Q2MC92F2
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50092142 (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 Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2K64KT8
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50092139 (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 Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2K64KT8
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50206963 (CHEMBL3948337 | US9518055, Example 41) Show SMILES Fc1ccc2nc(c(C3CC3)n2c1)-c1cncc2ccccc12 Show InChI InChI=1S/C19H14FN3/c20-14-7-8-17-22-18(19(12-5-6-12)23(17)11-14)16-10-21-9-13-3-1-2-4-15(13)16/h1-4,7-12H,5-6H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q20K2BK0
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM50206975 (CHEMBL3919759) Show SMILES CCc1c(F)cncc1-c1nc2ccc(F)cn2c1C1CC1 Show InChI InChI=1S/C17H15F2N3/c1-2-12-13(7-20-8-14(12)19)16-17(10-3-4-10)22-9-11(18)5-6-15(22)21-16/h5-10H,2-4H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q20K2BK0
					More data for this Ligand-Target Pair
Steroid 21-hydroxylase (Homo sapiens (Human))	BDBM31768 (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 MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of cytochrome P450 progesterone 2-alpha-hydroxylase				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair