Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50045690   

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 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50435992 (CHEMBL2392006) Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1ccnc1 |r,c:21,t:7| Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17-,18-,19-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075389 (CHEMBL3415119) Show SMILES [H][C@@]12CC=C(n3ccnn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:3,22| Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075391 (CHEMBL3415124) Show SMILES [H][C@@]12CC=C(n3ccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17-,18-,19-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075392 (CHEMBL3415125) Show SMILES [H][C@@]12CC=C(n3ccnn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075388 (CHEMBL3415117) Show SMILES [H][C@@]12CC=C(n3cncn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:3,22| Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3/t15-,16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075390 (CHEMBL3415123) Show SMILES [H][C@@]12CC=C(n3cncn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075391 (CHEMBL3415124) Show SMILES [H][C@@]12CC=C(n3ccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17-,18-,19-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50435992 (CHEMBL2392006) Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1ccnc1 |r,c:21,t:7| Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17-,18-,19-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075389 (CHEMBL3415119) Show SMILES [H][C@@]12CC=C(n3ccnn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:3,22| Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075392 (CHEMBL3415125) Show SMILES [H][C@@]12CC=C(n3ccnn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50435992 (CHEMBL2392006) Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1ccnc1 |r,c:21,t:7| Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17-,18-,19-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 expressed in Escherichia coli				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075390 (CHEMBL3415123) Show SMILES [H][C@@]12CC=C(n3cncn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:3,23| Show InChI InChI=1S/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075394 (CHEMBL3415127) Show SMILES [H][C@@]12CC[C@H](n3ccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:22| Show InChI InChI=1S/C22H32N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,11-12,14,16-20,25H,4-10,13H2,1-2H3/t16-,17-,18-,19-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075388 (CHEMBL3415117) Show SMILES [H][C@@]12CC=C(n3cncn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:3,22| Show InChI InChI=1S/C21H29N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3/t15-,16-,17-,18-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM50075393 (CHEMBL3415126) Show SMILES [H][C@@]12CC[C@H](n3cncn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:22| Show InChI InChI=1S/C21H31N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h3,12-13,15-19,25H,4-11H2,1-2H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	219	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
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	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 expressed in Escherichia coli				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair				3D 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	800	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of human CYP17 expressed in Escherichia coli				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	405	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of [3H]R1881 from androgen receptor in human PC3 cells				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Androgen receptor (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	845	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of [3H]R1881 from androgen receptor in human LNCAP cells				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	971	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of [3H]R1881 from androgen receptor in human LNCAP cells				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of [3H]R1881 from androgen receptor in human PC3 cells				J Med Chem 58: 2077-87 (2015) Article DOI: 10.1021/jm501239f BindingDB Entry DOI: 10.7270/Q2MS3VFF
					More data for this Ligand-Target Pair				3D Structure (crystal)