Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'fehl' and Initial = 'c'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM314731 (US9611270, Example 21) Show SMILES CC(=O)N1CC[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12 |r,t:9| Show InChI InChI=1S/C26H36N2O2/c1-17(29)28-14-10-20-22-7-6-21(18-5-4-13-27-16-18)25(22,2)12-9-23(20)26(3)11-8-19(30)15-24(26)28/h4-6,13,16,19-20,22-24,30H,7-12,14-15H2,1-3H3/t19-,20-,22-,23-,24-,25+,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	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 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM314735 (US9611270, Example 32) Show SMILES CN[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)CC12 |r,t:7| Show InChI InChI=1S/C25H36N2O/c1-24-11-9-21-18(20(24)7-6-19(24)16-5-4-12-27-15-16)14-23(26-3)22-13-17(28)8-10-25(21,22)2/h4-6,12,15,17-18,20-23,26,28H,7-11,13-14H2,1-3H3/t17-,18-,20-,21-,22?,23-,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	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))	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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB 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				3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	4.90	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 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 Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.10	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 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 Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20	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 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
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80	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 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
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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	9.40	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 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 Structure (crystal)
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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	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 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
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	16	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 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 Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	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 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
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	23	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 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 Structure (crystal)
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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	28	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 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 Structure (crystal)
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))	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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	120	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				3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB US Patent	n/a	n/a	130	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				3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	150	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				3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	174	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				3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	183	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 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM314734 (US9611270, Example 31) Show SMILES C[C@]12CC[C@H]3[C@@H](Cc4nnnn4[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:26| Show InChI InChI=1S/C24H31N5O/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22-26-27-28-29(22)21-12-16(30)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,30H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21-,23+,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	199	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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	208	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
Cytochrome P450 3A4 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	230	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 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
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	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 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
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 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM314737 (US9611270, Example 37) Show SMILES C[C@]12CC[C@H]3[C@@H](C=C(C#N)C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23,t:6| 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/h3-5,11-12,15,18-19,21-23,28H,6-10,13H2,1-2H3/t18-,19-,21-,22-,23?,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	244	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))	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 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	282	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				3D Structure (crystal)
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 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM314730 (US9611270, Example 8) Show SMILES C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:23| Show InChI InChI=1S/C24H31NO2/c1-22-9-8-20-17(19(22)6-5-18(22)15-4-3-11-25-14-15)12-21-24(27-21)13-16(26)7-10-23(20,24)2/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21-,22+,23+,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	428	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))	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))	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
Cytochrome P450 3A4 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.57E+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 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
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50456364 (CHEMBL4203137) Show SMILES [H][C@@]12CC=C(c3ccccc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C25H32O/c1-24-14-12-19(26)16-18(24)8-9-20-22-11-10-21(17-6-4-3-5-7-17)25(22,2)15-13-23(20)24/h3-8,10,19-20,22-23,26H,9,11-16H2,1-2H3/t19-,20-,22-,23-,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	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 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