Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'furutani' and Initial = 't'   

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
Androgen receptor (Homo sapiens (Human))	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					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	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair				3D Structure (crystal)
Progesterone receptor (Rattus norvegicus)	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Progesterone receptor (Rattus norvegicus)	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438582 (CHEMBL2413849) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CC(C)(C)O)CC1 Show InChI InChI=1S/C19H26N2O2/c1-13-4-5-16-15(10-13)11-17(20-16)18(22)21-8-6-14(7-9-21)12-19(2,3)23/h4-5,10-11,14,20,23H,6-9,12H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438582 (CHEMBL2413849) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CC(C)(C)O)CC1 Show InChI InChI=1S/C19H26N2O2/c1-13-4-5-16-15(10-13)11-17(20-16)18(22)21-8-6-14(7-9-21)12-19(2,3)23/h4-5,10-11,14,20,23H,6-9,12H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438585 (CHEMBL2413850) Show SMILES CC(C)(O)CC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C18H24N2O2/c1-18(2,22)12-13-7-9-20(10-8-13)17(21)16-11-14-5-3-4-6-15(14)19-16/h3-6,11,13,19,22H,7-10,12H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438594 (CHEMBL2413860) Show SMILES OCCC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C16H20N2O2/c19-10-7-12-5-8-18(9-6-12)16(20)15-11-13-3-1-2-4-14(13)17-15/h1-4,11-12,17,19H,5-10H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438586 (CHEMBL2413851) Show SMILES CC(O)CC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C17H22N2O2/c1-12(20)10-13-6-8-19(9-7-13)17(21)16-11-14-4-2-3-5-15(14)18-16/h2-5,11-13,18,20H,6-10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438587 (CHEMBL2413852) Show SMILES CC(=O)CC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C17H20N2O2/c1-12(20)10-13-6-8-19(9-7-13)17(21)16-11-14-4-2-3-5-15(14)18-16/h2-5,11,13,18H,6-10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438582 (CHEMBL2413849) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CC(C)(C)O)CC1 Show InChI InChI=1S/C19H26N2O2/c1-13-4-5-16-15(10-13)11-17(20-16)18(22)21-8-6-14(7-9-21)12-19(2,3)23/h4-5,10-11,14,20,23H,6-9,12H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human AKR1C3-mediated 9,10-phenanthrenequinone reduction after 10 to 20 mins by spectrophotometry in presence of NADPH				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438588 (CHEMBL2413853) Show SMILES COCCC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C17H22N2O2/c1-21-11-8-13-6-9-19(10-7-13)17(20)16-12-14-4-2-3-5-15(14)18-16/h2-5,12-13,18H,6-11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438583 (CHEMBL2413863) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CCO)CC1 Show InChI InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438583 (CHEMBL2413863) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CCO)CC1 Show InChI InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18636 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cccnc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-4-3-7-25-10-16)14(2)11-27(13)17-6-5-15(9-24)18(8-17)20(21,22)23/h3-8,10,13-14H,11-12H2,1-2H3,(H,26,29)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18645 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(C)nc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-4-6-17(10-26-13)27-20(30)29-12-14(2)28(11-15(29)3)18-7-5-16(9-25)19(8-18)21(22,23)24/h4-8,10,14-15H,11-12H2,1-3H3,(H,27,30)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18637 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccncc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-5-7-25-8-6-16)14(2)11-27(13)17-4-3-15(10-24)18(9-17)20(21,22)23/h3-9,13-14H,11-12H2,1-2H3,(H,25,26,29)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438590 (CHEMBL2413855) Show SMILES OCCC1CN(C1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C14H16N2O2/c17-6-5-10-8-16(9-10)14(18)13-7-11-3-1-2-4-12(11)15-13/h1-4,7,10,15,17H,5-6,8-9H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438596 (CHEMBL2413861) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CCCO)CC1 Show InChI InChI=1S/C18H24N2O2/c1-13-4-5-16-15(11-13)12-17(19-16)18(22)20-8-6-14(7-9-20)3-2-10-21/h4-5,11-12,14,19,21H,2-3,6-10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18649 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES COc1ccc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)cn1 |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18646 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2...) Show SMILES COc1ncccc1NC(=O)N1C[C@H](C)N(C[C@H]1C)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-18-5-4-8-26-19(18)31-3)14(2)11-28(13)16-7-6-15(10-25)17(9-16)21(22,23)24/h4-9,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18654 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C#N)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F3N6O/c1-13-12-30(20(31)28-17-5-4-16(9-26)27-10-17)14(2)11-29(13)18-6-3-15(8-25)19(7-18)21(22,23)24/h3-7,10,13-14H,11-12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18634 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(F)cc1F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F5N4O/c1-12-11-30(20(31)28-19-6-4-15(22)7-18(19)23)13(2)10-29(12)16-5-3-14(9-27)17(8-16)21(24,25)26/h3-8,12-13H,10-11H2,1-2H3,(H,28,31)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18655 (4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl...) Show SMILES CC1CN(C(C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18650 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES CSc1ccc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)cn1 |r| Show InChI InChI=1S/C21H22F3N5OS/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438592 (CHEMBL2413857) Show SMILES OCCC1CCCCN1C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C16H20N2O2/c19-10-8-13-6-3-4-9-18(13)16(20)15-11-12-5-1-2-7-14(12)17-15/h1-2,5,7,11,13,17,19H,3-4,6,8-10H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18644 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cncc(C)c1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-6-17(10-26-9-13)27-20(30)29-12-14(2)28(11-15(29)3)18-5-4-16(8-25)19(7-18)21(22,23)24/h4-7,9-10,14-15H,11-12H2,1-3H3,(H,27,30)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18643 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cnccc1C)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-6-7-26-10-19(13)27-20(30)29-12-14(2)28(11-15(29)3)17-5-4-16(9-25)18(8-17)21(22,23)24/h4-8,10,14-15H,11-12H2,1-3H3,(H,27,30)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18659 ((2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trif...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(N)nc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H21F3N6O/c1-12-11-29(19(30)27-15-4-6-18(25)26-9-15)13(2)10-28(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H2,25,26)(H,27,30)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18648 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5...) Show SMILES COc1cncc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)c1 |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-6-18(31-3)10-26-9-16)14(2)11-28(13)17-5-4-15(8-25)19(7-17)21(22,23)24/h4-7,9-10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18652 (N-Arylpiperazine-1-carboxamide Derivative, 30 | me...) Show SMILES COC(=O)c1ccc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)cn1 |r| Show InChI InChI=1S/C22H22F3N5O3/c1-13-12-30(21(32)28-16-5-7-19(27-10-16)20(31)33-3)14(2)11-29(13)17-6-4-15(9-26)18(8-17)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18653 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(C)=O)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C22H22F3N5O2/c1-13-12-30(21(32)28-17-5-7-20(15(3)31)27-10-17)14(2)11-29(13)18-6-4-16(9-26)19(8-18)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18642 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cccnc1C)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-19-5-4-8-26-15(19)3)14(2)11-28(13)17-7-6-16(10-25)18(9-17)21(22,23)24/h4-9,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18651 ((2R,5S)-N-(6-chloropyridin-3-yl)-4-[4-cyano-3-(tri...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(Cl)nc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H19ClF3N5O/c1-12-11-29(19(30)27-15-4-6-18(21)26-9-15)13(2)10-28(12)16-5-3-14(8-25)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,27,30)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438595 (CHEMBL2413859) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCN(CCO)CC1 Show InChI InChI=1S/C16H21N3O2/c1-12-2-3-14-13(10-12)11-15(17-14)16(21)19-6-4-18(5-7-19)8-9-20/h2-3,10-11,17,20H,4-9H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	770	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438597 (CHEMBL2413864) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CO)CC1 Show InChI InChI=1S/C16H20N2O2/c1-11-2-3-14-13(8-11)9-15(17-14)16(20)18-6-4-12(10-19)5-7-18/h2-3,8-9,12,17,19H,4-7,10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					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	890	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18640 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cncnc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H19F3N6O/c1-12-10-28(18(29)26-15-7-24-11-25-8-15)13(2)9-27(12)16-4-3-14(6-23)17(5-16)19(20,21)22/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,29)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438591 (CHEMBL2413856) Show SMILES OCCC1CCN(C1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C15H18N2O2/c18-8-6-11-5-7-17(10-11)15(19)14-9-12-3-1-2-4-13(12)16-14/h1-4,9,11,16,18H,5-8,10H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18647 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4...) Show SMILES COc1ccncc1NC(=O)N1C[C@H](C)N(C[C@H]1C)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-18-10-26-7-6-19(18)31-3)14(2)11-28(13)16-5-4-15(9-25)17(8-16)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438589 (CHEMBL2413854) Show SMILES OCCCCCNC(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C14H18N2O2/c17-9-5-1-4-8-15-14(18)13-10-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,16-17H,1,4-5,8-9H2,(H,15,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18657 ((2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@H]1CN([C@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438593 (CHEMBL2413858) Show SMILES OCCC1CCCN(C1)C(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C16H20N2O2/c19-9-7-12-4-3-8-18(11-12)16(20)15-10-13-5-1-2-6-14(13)17-15/h1-2,5-6,10,12,17,19H,3-4,7-9,11H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50438598 (CHEMBL2413862) Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC=CC1 |c:17| Show InChI InChI=1S/C15H16N2O/c1-11-5-6-13-12(9-11)10-14(16-13)15(18)17-7-3-2-4-8-17/h2-3,5-6,9-10,16H,4,7-8H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs				Bioorg Med Chem 21: 5261-70 (2013) Article DOI: 10.1016/j.bmc.2013.06.025 BindingDB Entry DOI: 10.7270/Q2GF0VXW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18639 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccncn1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H19F3N6O/c1-12-10-28(18(29)26-17-5-6-24-11-25-17)13(2)9-27(12)15-4-3-14(8-23)16(7-15)19(20,21)22/h3-7,11-13H,9-10H2,1-2H3,(H,24,25,26,29)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18635 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccccn1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-18-5-3-4-8-25-18)14(2)11-27(13)16-7-6-15(10-24)17(9-16)20(21,22)23/h3-9,13-14H,11-12H2,1-2H3,(H,25,26,29)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18658 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(=O)[nH]c1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O2/c1-12-11-28(19(30)26-15-4-6-18(29)25-9-15)13(2)10-27(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H,25,29)(H,26,30)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair

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