Compile Data Set for Download or QSAR

Found 67 hits Enz. Inhib. hit(s) with all data for entry = 50036349   

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
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032782 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(c1)C(F)(F)F |c:12| Show InChI InChI=1S/C26H31F3N2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(32)31-21)18(24)7-8-20(24)23(33)30-16-5-3-4-15(14-16)26(27,28)29/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032773 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES Cc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1 |c:19| Show InChI InChI=1S/C26H34N2O2/c1-16-4-6-17(7-5-16)27-24(30)21-10-9-19-18-8-11-22-26(3,15-13-23(29)28-22)20(18)12-14-25(19,21)2/h4-7,13,15,18-22H,8-12,14H2,1-3H3,(H,27,30)(H,28,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032789 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(Cl)c1 |c:12| Show InChI InChI=1S/C25H31ClN2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(29)28-21)18(24)7-8-20(24)23(30)27-16-5-3-4-15(26)14-16/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032763 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(Br)c1 |c:12| Show InChI InChI=1S/C25H31BrN2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(29)28-21)18(24)7-8-20(24)23(30)27-16-5-3-4-15(26)14-16/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032785 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc2ccccc12 |c:12| Show InChI InChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23?,25?,28-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032781 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(F)cc1 |c:12| Show InChI InChI=1S/C25H31FN2O2/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(29)28-21)18(24)8-9-20(24)23(30)27-16-5-3-15(26)4-6-16/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032778 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1 |c:12| Show InChI InChI=1S/C25H32N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(28)27-21)18(24)9-10-20(24)23(29)26-16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,29)(H,27,28)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032786 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc2ccccc2c1 |c:12| Show InChI InChI=1S/C29H34N2O2/c1-28-15-13-23-21(9-12-25-29(23,2)16-14-26(32)31-25)22(28)10-11-24(28)27(33)30-20-8-7-18-5-3-4-6-19(18)17-20/h3-8,14,16-17,21-25H,9-13,15H2,1-2H3,(H,30,33)(H,31,32)/t21?,22?,23?,24?,25?,28-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032774 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(F)c1 |c:12| Show InChI InChI=1S/C25H31FN2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(29)28-21)18(24)7-8-20(24)23(30)27-16-5-3-4-15(26)14-16/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032787 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(Cl)cc1 |c:12| Show InChI InChI=1S/C25H31ClN2O2/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(29)28-21)18(24)8-9-20(24)23(30)27-16-5-3-15(26)4-6-16/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032783 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES Cc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1 |c:20| Show InChI InChI=1S/C26H34N2O2/c1-16-5-4-6-17(15-16)27-24(30)21-9-8-19-18-7-10-22-26(3,14-12-23(29)28-22)20(18)11-13-25(19,21)2/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,27,30)(H,28,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032795 ((4aR,6aS)-7-(Indole-1-carbonyl)-4a,6a-dimethyl-1,4...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)n1ccc2ccccc12 |c:12| Show InChI InChI=1S/C27H32N2O2/c1-26-14-11-20-18(7-10-23-27(20,2)15-12-24(30)28-23)19(26)8-9-21(26)25(31)29-16-13-17-5-3-4-6-22(17)29/h3-6,12-13,15-16,18-21,23H,7-11,14H2,1-2H3,(H,28,30)/t18?,19?,20?,21?,23?,26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032758 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(cc1)C(F)(F)F |c:12| Show InChI InChI=1S/C26H31F3N2O2/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(32)31-21)18(24)8-9-20(24)23(33)30-16-5-3-15(4-6-16)26(27,28)29/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50043604 ((8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-1...) Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O |c:15,t:13| Show InChI InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50368906 (CHEMBL25448 | MK-386) Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?,27+,28+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032798 ((4aR,6aS)-7-(3,4-Dihydro-2H-quinoline-1-carbonyl)-...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)N1CCCc2ccccc12 |c:12| Show InChI InChI=1S/C28H36N2O2/c1-27-15-13-21-19(9-12-24-28(21,2)16-14-25(31)29-24)20(27)10-11-22(27)26(32)30-17-5-7-18-6-3-4-8-23(18)30/h3-4,6,8,14,16,19-22,24H,5,7,9-13,15,17H2,1-2H3,(H,29,31)/t19?,20?,21?,22?,24?,27-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032760 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(cc1)C(=O)c1ccccc1 |c:12| Show InChI InChI=1S/C32H36N2O3/c1-31-18-16-25-23(12-15-27-32(25,2)19-17-28(35)34-27)24(31)13-14-26(31)30(37)33-22-10-8-21(9-11-22)29(36)20-6-4-3-5-7-20/h3-11,17,19,23-27H,12-16,18H2,1-2H3,(H,33,37)(H,34,35)/t23?,24?,25?,26?,27?,31-,32+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032779 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(cc1)-c1ccccc1 |c:12| Show InChI InChI=1S/C31H36N2O2/c1-30-18-16-25-23(12-15-27-31(25,2)19-17-28(34)33-27)24(30)13-14-26(30)29(35)32-22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,17,19,23-27H,12-16,18H2,1-2H3,(H,32,35)(H,33,34)/t23?,24?,25?,26?,27?,30-,31+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032784 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1C(F)(F)F |c:12| Show InChI InChI=1S/C26H31F3N2O2/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(32)31-21)16(24)8-9-19(24)23(33)30-20-6-4-3-5-18(20)26(27,28)29/h3-6,12,14-17,19,21H,7-11,13H2,1-2H3,(H,30,33)(H,31,32)/t15?,16?,17?,19?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032759 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F |c:12| Show InChI InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15?,16?,17?,19?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032787 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(Cl)cc1 |c:12| Show InChI InChI=1S/C25H31ClN2O2/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(29)28-21)18(24)8-9-20(24)23(30)27-16-5-3-15(26)4-6-16/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032761 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES CCN(C(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1 |c:16| Show InChI InChI=1S/C27H36N2O2/c1-4-29(18-8-6-5-7-9-18)25(31)22-12-11-20-19-10-13-23-27(3,17-15-24(30)28-23)21(19)14-16-26(20,22)2/h5-9,15,17,19-23H,4,10-14,16H2,1-3H3,(H,28,30)/t19?,20?,21?,22?,23?,26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032793 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1F |c:12| Show InChI InChI=1S/C25H31FN2O2/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(29)28-21)16(24)8-9-18(24)23(30)27-20-6-4-3-5-19(20)26/h3-6,12,14-18,21H,7-11,13H2,1-2H3,(H,27,30)(H,28,29)/t15?,16?,17?,18?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032785 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc2ccccc12 |c:12| Show InChI InChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23?,25?,28-,29+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50368782 (Bexlosteride | CHEMBL24955 | LY-191704) Show SMILES CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O Show InChI InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032775 ((4aR,6aS)-4a,6a-Dimethyl-7-(2,3,4,5-tetrahydro-ben...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)N1CCCCc2ccccc12 |c:12| Show InChI InChI=1S/C29H38N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)30-25)21(28)11-12-23(28)27(33)31-18-6-5-8-19-7-3-4-9-24(19)31/h3-4,7,9,15,17,20-23,25H,5-6,8,10-14,16,18H2,1-2H3,(H,30,32)/t20?,21?,22?,23?,25?,28-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032792 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES COc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C |c:23| Show InChI InChI=1S/C26H34N2O3/c1-25-14-12-18-16(8-11-22-26(18,2)15-13-23(29)28-22)17(25)9-10-19(25)24(30)27-20-6-4-5-7-21(20)31-3/h4-7,13,15-19,22H,8-12,14H2,1-3H3,(H,27,30)(H,28,29)/t16?,17?,18?,19?,22?,25-,26+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032796 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(c1)C(=O)c1ccccc1 |c:12| Show InChI InChI=1S/C32H36N2O3/c1-31-17-15-25-23(11-14-27-32(25,2)18-16-28(35)34-27)24(31)12-13-26(31)30(37)33-22-10-6-9-21(19-22)29(36)20-7-4-3-5-8-20/h3-10,16,18-19,23-27H,11-15,17H2,1-2H3,(H,33,37)(H,34,35)/t23?,24?,25?,26?,27?,31-,32+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032782 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(c1)C(F)(F)F |c:12| Show InChI InChI=1S/C26H31F3N2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(32)31-21)18(24)7-8-20(24)23(33)30-16-5-3-4-15(14-16)26(27,28)29/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032788 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1O |c:12| Show InChI InChI=1S/C25H32N2O3/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(29)27-21)16(24)8-9-18(24)23(30)26-19-5-3-4-6-20(19)28/h3-6,12,14-18,21,28H,7-11,13H2,1-2H3,(H,26,30)(H,27,29)/t15?,16?,17?,18?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032772 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES Cc1cccc(C)c1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C |c:23| Show InChI InChI=1S/C27H36N2O2/c1-16-6-5-7-17(2)24(16)29-25(31)21-10-9-19-18-8-11-22-27(4,15-13-23(30)28-22)20(18)12-14-26(19,21)3/h5-7,13,15,18-22H,8-12,14H2,1-4H3,(H,28,30)(H,29,31)/t18?,19?,20?,21?,22?,26-,27+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032765 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(c1)-c1ccccc1 |c:12| Show InChI InChI=1S/C31H36N2O2/c1-30-17-15-25-23(11-14-27-31(25,2)18-16-28(34)33-27)24(30)12-13-26(30)29(35)32-22-10-6-9-21(19-22)20-7-4-3-5-8-20/h3-10,16,18-19,23-27H,11-15,17H2,1-2H3,(H,32,35)(H,33,34)/t23?,24?,25?,26?,27?,30-,31+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032797 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1Cl |c:12| Show InChI InChI=1S/C25H31ClN2O2/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(29)28-21)16(24)8-9-18(24)23(30)27-20-6-4-3-5-19(20)26/h3-6,12,14-18,21H,7-11,13H2,1-2H3,(H,27,30)(H,28,29)/t15?,16?,17?,18?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032773 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES Cc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1 |c:19| Show InChI InChI=1S/C26H34N2O2/c1-16-4-6-17(7-5-16)27-24(30)21-10-9-19-18-8-11-22-26(3,15-13-23(29)28-22)20(18)12-14-25(19,21)2/h4-7,13,15,18-22H,8-12,14H2,1-3H3,(H,27,30)(H,28,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032786 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc2ccccc2c1 |c:12| Show InChI InChI=1S/C29H34N2O2/c1-28-15-13-23-21(9-12-25-29(23,2)16-14-26(32)31-25)22(28)10-11-24(28)27(33)30-20-8-7-18-5-3-4-6-19(18)17-20/h3-8,14,16-17,21-25H,9-13,15H2,1-2H3,(H,30,33)(H,31,32)/t21?,22?,23?,24?,25?,28-,29+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032789 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(Cl)c1 |c:12| Show InChI InChI=1S/C25H31ClN2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(29)28-21)18(24)7-8-20(24)23(30)27-16-5-3-4-15(26)14-16/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032760 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(cc1)C(=O)c1ccccc1 |c:12| Show InChI InChI=1S/C32H36N2O3/c1-31-18-16-25-23(12-15-27-32(25,2)19-17-28(35)34-27)24(31)13-14-26(31)30(37)33-22-10-8-21(9-11-22)29(36)20-6-4-3-5-7-20/h3-11,17,19,23-27H,12-16,18H2,1-2H3,(H,33,37)(H,34,35)/t23?,24?,25?,26?,27?,31-,32+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032794 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES COc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1 |c:21| Show InChI InChI=1S/C26H34N2O3/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(29)28-22)19(25)8-9-21(25)24(30)27-16-5-4-6-17(15-16)31-3/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,27,30)(H,28,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032778 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1 |c:12| Show InChI InChI=1S/C25H32N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(28)27-21)18(24)9-10-20(24)23(29)26-16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,29)(H,27,28)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032763 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(Br)c1 |c:12| Show InChI InChI=1S/C25H31BrN2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(29)28-21)18(24)7-8-20(24)23(30)27-16-5-3-4-15(26)14-16/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032758 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(cc1)C(F)(F)F |c:12| Show InChI InChI=1S/C26H31F3N2O2/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(32)31-21)18(24)8-9-20(24)23(33)30-16-5-3-15(4-6-16)26(27,28)29/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032774 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1cccc(F)c1 |c:12| Show InChI InChI=1S/C25H31FN2O2/c1-24-12-10-19-17(6-9-21-25(19,2)13-11-22(29)28-21)18(24)7-8-20(24)23(30)27-16-5-3-4-15(26)14-16/h3-5,11,13-14,17-21H,6-10,12H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032781 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(F)cc1 |c:12| Show InChI InChI=1S/C25H31FN2O2/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(29)28-21)18(24)8-9-20(24)23(30)27-16-5-3-15(26)4-6-16/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,21?,24-,25+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032769 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)N(c1ccccc1)c1ccccc1 |c:12| Show InChI InChI=1S/C31H36N2O2/c1-30-19-17-25-23(13-16-27-31(25,2)20-18-28(34)32-27)24(30)14-15-26(30)29(35)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,18,20,23-27H,13-17,19H2,1-2H3,(H,32,34)/t23?,24?,25?,26?,27?,30-,31+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50032764 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES CN(C(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1 |c:15| Show InChI InChI=1S/C26H34N2O2/c1-25-15-13-20-18(9-12-22-26(20,2)16-14-23(29)27-22)19(25)10-11-21(25)24(30)28(3)17-7-5-4-6-8-17/h4-8,14,16,18-22H,9-13,15H2,1-3H3,(H,27,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type 2				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032783 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES Cc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1 |c:20| Show InChI InChI=1S/C26H34N2O2/c1-16-5-4-6-17(15-16)27-24(30)21-9-8-19-18-7-10-22-26(3,14-12-23(29)28-22)20(18)11-13-25(19,21)2/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,27,30)(H,28,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032801 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES COc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1 |c:20| Show InChI InChI=1S/C26H34N2O3/c1-25-14-12-20-18(8-11-22-26(20,2)15-13-23(29)28-22)19(25)9-10-21(25)24(30)27-16-4-6-17(31-3)7-5-16/h4-7,13,15,18-22H,8-12,14H2,1-3H3,(H,27,30)(H,28,29)/t18?,19?,20?,21?,22?,25-,26+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032776 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccccc1C(=O)c1ccccc1 |c:12| Show InChI InChI=1S/C32H36N2O3/c1-31-18-16-24-21(12-15-27-32(24,2)19-17-28(35)34-27)23(31)13-14-25(31)30(37)33-26-11-7-6-10-22(26)29(36)20-8-4-3-5-9-20/h3-11,17,19,21,23-25,27H,12-16,18H2,1-2H3,(H,33,37)(H,34,35)/t21?,23?,24?,25?,27?,31-,32+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032767 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES Cc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C |c:22| Show InChI InChI=1S/C26H34N2O2/c1-16-6-4-5-7-21(16)27-24(30)20-10-9-18-17-8-11-22-26(3,15-13-23(29)28-22)19(17)12-14-25(18,20)2/h4-7,13,15,17-20,22H,8-12,14H2,1-3H3,(H,27,30)(H,28,29)/t17?,18?,19?,20?,22?,25-,26+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50032779 ((4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,...) Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc1ccc(cc1)-c1ccccc1 |c:12| Show InChI InChI=1S/C31H36N2O2/c1-30-18-16-25-23(12-15-27-31(25,2)19-17-28(34)33-27)24(30)13-14-26(30)29(35)32-22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,17,19,23-27H,12-16,18H2,1-2H3,(H,32,35)(H,33,34)/t23?,24?,25?,26?,27?,30-,31+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human Steroid 5-alpha-reductase type I				J Med Chem 38: 3189-92 (1995) BindingDB Entry DOI: 10.7270/Q2G161G8
					More data for this Ligand-Target Pair

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