Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 8368   

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))	BDBM243079 (17-Oxaandrost-5-ene-3β-yl-p-fluorobenzoate (2...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(F)cc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H31FO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.58	n/a	n/a	n/a	n/a	n/a	n/a
National University of Mexico City					Assay Description The activity of the isozyme 5α-R type 2 was assayed as previously described [Hirosumi et al., J. Steroid Biochem. Mol. Biol., 52:357-363; Bratoe...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50334788 ((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...) Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |r,c:18| Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Mexico City					Assay Description The activity of the isozyme 5α-R type 2 was assayed as previously described [Hirosumi et al., J. Steroid Biochem. Mol. Biol., 52:357-363; Bratoe...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243088 (17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(I)cc3)C1CC(C=O)=C2Cl |r,c:33,t:7| Show InChI InChI=1S/C27H30ClIO3/c1-26-11-9-20(32-25(31)16-3-6-19(29)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)28/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50334788 ((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...) Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |r,c:18| Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243084 (17-Chloro-16-formylandrost-5,16-diene-3β-yl-b...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccccc3)C1CC(C=O)=C2Cl |r,c:32,t:7| Show InChI InChI=1S/C27H31ClO3/c1-26-12-10-20(31-25(30)17-6-4-3-5-7-17)15-19(26)8-9-21-22(26)11-13-27(2)23(21)14-18(16-29)24(27)28/h3-8,16,20-23H,9-15H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243085 (17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(F)cc3)C1CC(C=O)=C2Cl |r,c:33,t:7| Show InChI InChI=1S/C27H30ClFO3/c1-26-11-9-20(32-25(31)16-3-6-19(29)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)28/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243081 (17-Oxaandrost-5-ene-3β-yl-p-bromobenzoate (4)) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Br)cc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H31BrO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243087 (17-Chloro-16-formylandros-5,16-diene-3β-yl-p-...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Br)cc3)C1CC(C=O)=C2Cl |r,c:33,t:7| Show InChI InChI=1S/C27H30BrClO3/c1-26-11-9-20(32-25(31)16-3-6-19(28)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)29/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243082 (17-Oxaandrost-5-ene-3β-yl-p-iodobenzoate (5)) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(I)cc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H31IO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243086 (17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Cl)cc3)C1CC(C=O)=C2Cl |r,c:33,t:7| Show InChI InChI=1S/C27H30Cl2O3/c1-26-11-9-20(32-25(31)16-3-6-19(28)7-4-16)14-18(26)5-8-21-22(26)10-12-27(2)23(21)13-17(15-30)24(27)29/h3-7,15,20-23H,8-14H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243089 (17-Chloro-16-formylandrost-5,16-diene-3β-yl-p...) Show SMILES Cc1ccc(cc1)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC(C=O)=C4Cl)C3CC=C2C1 |r,c:25,32| Show InChI InChI=1S/C28H33ClO3/c1-17-4-6-18(7-5-17)26(31)32-21-10-12-27(2)20(15-21)8-9-22-23(27)11-13-28(3)24(22)14-19(16-30)25(28)29/h4-8,16,21-24H,9-15H2,1-3H3/t21-,22?,23?,24?,27-,28-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243079 (17-Oxaandrost-5-ene-3β-yl-p-fluorobenzoate (2...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(F)cc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H31FO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243078 (17-Oxaandrost-5-ene-3β-yl-benzoate (1)) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccccc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H32O3/c1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h3-8,19-22H,9-16H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243083 (17-Oxaandrost-5-ene-3β−yl-p-methylbenzo...) Show SMILES Cc1ccc(cc1)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C2C1 |r,c:30| Show InChI InChI=1S/C27H34O3/c1-17-4-6-18(7-5-17)25(29)30-20-12-14-26(2)19(16-20)8-9-21-22-10-11-24(28)27(22,3)15-13-23(21)26/h4-8,20-23H,9-16H2,1-3H3/t20-,21?,22?,23?,26-,27-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM243080 (17-Oxaandrost-5-ene-3β-yl-p-chlorobenzoate (3...) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccc(Cl)cc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H31ClO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	7.5	n/a
National University of Mexico City					Assay Description The activity of the 5α-R type 1 isozyme was determined by following the conversion of T to DHT at pH 7.5. 2 nM of [1,2,6,7 3H] T, and different ...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM243078 (17-Oxaandrost-5-ene-3β-yl-benzoate (1)) Show SMILES C[C@]12CCC3C(CC=C4C[C@H](CC[C@]34C)OC(=O)c3ccccc3)C1CCC2=O |r,t:7| Show InChI InChI=1S/C26H32O3/c1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h3-8,19-22H,9-16H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Mexico City					Assay Description The activity of the isozyme 5α-R type 2 was assayed as previously described [Hirosumi et al., J. Steroid Biochem. Mol. Biol., 52:357-363; Bratoe...				J Enzyme Inhib Med Chem 28: 1247-54 (2013) Article DOI: 10.3109/14756366.2012.729827 BindingDB Entry DOI: 10.7270/Q2SX6C4P
					More data for this Ligand-Target Pair