Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50041180   

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 1/2 (Rattus norvegicus)	BDBM50403606 (CHEMBL1627951) Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(O)=O Show InChI InChI=1S/C24H33NO3/c1-23(2,3)25-21(26)20-10-9-19-18-8-5-14-13-15(22(27)28)6-7-16(14)17(18)11-12-24(19,20)4/h6-7,13,17-20H,5,8-12H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-,19+,20-,24+/m1/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50022533 (CHEMBL368288) Show SMILES CC(C)(C)NC(=O)C1=CCC2C3CCc4cc(ccc4C3CC[C@]12C)C(O)=O |t:7| Show InChI InChI=1S/C15H17N3O/c1-12(2)16-17-15(19)11-13-5-7-14(8-6-13)18-9-3-4-10-18/h3-10H,11H2,1-2H3,(H,17,19)	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50017807 (CHEMBL1628008) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3cc(Cl)c(cc3CC[C@@]21[H])C(O)=O Show InChI InChI=1S/C60H90N19O12P/c1-5-37(4)50(56(86)73-44(51(61)81)29-40-31-66-34-70-40)77-48(80)22-26-92(89,90)49(27-36(2)3)78-54(84)46(30-41-32-67-35-71-41)74-53(83)45(28-38-15-8-6-9-16-38)75-55(85)47-21-14-25-79(47)57(87)43(20-13-24-69-59(64)65)72-52(82)42(19-12-23-68-58(62)63)76-60(88)91-33-39-17-10-7-11-18-39/h6-11,15-18,31-32,34-37,42-47,49-50H,5,12-14,19-30,33H2,1-4H3,(H2,61,81)(H,66,70)(H,67,71)(H,72,82)(H,73,86)(H,74,83)(H,75,85)(H,76,88)(H,77,80)(H,78,84)(H,89,90)(H4,62,63,68)(H4,64,65,69)/t37-,42?,43?,44-,45-,46-,47+,49?,50-/m0/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50022535 (CHEMBL1628036) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3cc(Br)c(cc3CC[C@@]21[H])C(O)=O Show InChI InChI=1S/C14H17N3O/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-13)9-14(18)16-15/h3-8H,9,15H2,1-2H3,(H,16,18)	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50021747 (CHEMBL1628035) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3cc(C)c(cc3CC[C@@]21[H])C(O)=O Show InChI InChI=1S/C18H21N2O10P/c1-7-8(2)16(23)14(9(3)15(7)22)10-5-20(18(25)19-17(10)24)13-4-11(21)12(30-13)6-29-31(26,27)28/h5,11-13,21-23H,2-4,6H2,1H3,(H,19,24,25)(H2,26,27,28)	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50017798 (CHEMBL353414) Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CCC2c3ccc4cc(ccc4c3CC[C@]12C)C(O)=O Show InChI InChI=1S/C63H96N19O12P/c1-7-39(6)52(59(89)76-47(53(64)83)29-42-31-69-35-73-42)81-54(84)44(38(4)5)34-95(92,93)51(27-37(2)3)80-57(87)49(30-43-32-70-36-74-43)77-56(86)48(28-40-17-10-8-11-18-40)78-58(88)50-23-16-26-82(50)60(90)46(22-15-25-72-62(67)68)75-55(85)45(21-14-24-71-61(65)66)79-63(91)94-33-41-19-12-9-13-20-41/h8-13,17-20,31-32,35-39,44-52H,7,14-16,21-30,33-34H2,1-6H3,(H2,64,83)(H,69,73)(H,70,74)(H,75,85)(H,76,89)(H,77,86)(H,78,88)(H,79,91)(H,80,87)(H,81,84)(H,92,93)(H4,65,66,71)(H4,67,68,72)/t39-,44?,45?,46?,47-,48-,49-,50+,51?,52-/m0/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50366682 (CHEMBL1627395) Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(O)=O Show InChI InChI=1S/C26H37NO3/c1-15(2)27(16(3)4)24(28)23-11-10-22-21-9-6-17-14-18(25(29)30)7-8-19(17)20(21)12-13-26(22,23)5/h7-8,14-16,20-23H,6,9-13H2,1-5H3,(H,29,30)/t20-,21-,22+,23-,26+/m1/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	356	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50016781 (CHEMBL176429) Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CCC2C3C=Cc4cc(ccc4C3CC[C@]12C)C(O)=O |c:14| Show InChI InChI=1S/C20H32O3S/c1-2-3-4-9-14-24-15-17-16(18-12-13-19(17)23-18)10-7-5-6-8-11-20(21)22/h3-5,7,16-19H,2,6,8-15H2,1H3,(H,21,22)/b4-3+,7-5-	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50016782 (CHEMBL1627708) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(C(O)=O)c(F)c3CC[C@@]21[H] Show InChI InChI=1S/C20H34O3S/c1-2-3-4-9-14-24-15-17-16(18-12-13-19(17)23-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/b7-5-	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50017219 (CHEMBL1627982) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(C(O)=O)c(Cl)c3CC[C@@]21[H] Show InChI InChI=1S/C41H49Cl2N9O7/c1-40(2,3)59-39(56)50-34(15-25-18-46-32-8-5-4-7-29(25)32)38(55)52-13-6-9-35(52)37(54)49-33(17-27-19-45-23-48-27)36(53)47-20-28-21-57-41(58-28,22-51-14-12-44-24-51)30-11-10-26(42)16-31(30)43/h4-5,7-8,10-12,14,16,18,24,28,33-35,45-46H,6,9,13,15,17,19-23H2,1-3H3,(H,47,53)(H,49,54)(H,50,56)/t28-,33?,34?,35?,41-/m0/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50022534 (CHEMBL1628011) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3cc(C#N)c(cc3CC[C@@]21[H])C(O)=O Show InChI InChI=1S/C12H13N3O/c13-14-12(16)9-10-3-5-11(6-4-10)15-7-1-2-8-15/h1-8H,9,13H2,(H,14,16)	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50017222 (CHEMBL1627706) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(C(O)=O)c(Br)c3CC[C@@]21[H] Show InChI InChI=1S/C40H43Cl2N7O6/c41-29-13-14-33(34(42)18-29)40(24-48-17-15-43-26-48)54-22-31(55-40)21-45-37(50)35(19-30-20-44-25-46-30)47-38(51)36-12-7-16-49(36)39(52)53-23-32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,13-15,17-18,26,31-32,35-36,44H,7,12,16,19-25H2,(H,45,50)(H,47,51)/t31-,35?,36?,40-/m0/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50406344 (CHEMBL1628191) Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(O)=O)c(cc4[C@H]3CC[C@]12C)C(O)=O Show InChI InChI=1S/C27H37NO5/c1-14(2)28(15(3)4)24(29)23-9-8-22-18-7-6-16-12-20(25(30)31)21(26(32)33)13-19(16)17(18)10-11-27(22,23)5/h12-15,17-18,22-23H,6-11H2,1-5H3,(H,30,31)(H,32,33)/t17-,18+,22-,23+,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description In vitro inhibition against Steroid 5-alpha-reductase of benign hyperplastic human prostatic tissue expressed as apparent inhibition constant				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50020394 (CHEMBL1627710) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(C(O)=O)c(C)c3CC[C@@]21[H] Show InChI InChI=1S/C16H23N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-14H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t10?,11?,12?,13-,14-/m0/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50406344 (CHEMBL1628191) Show SMILES CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(O)=O)c(cc4[C@H]3CC[C@]12C)C(O)=O Show InChI InChI=1S/C27H37NO5/c1-14(2)28(15(3)4)24(29)23-9-8-22-18-7-6-16-12-20(25(30)31)21(26(32)33)13-19(16)17(18)10-11-27(22,23)5/h12-15,17-18,22-23H,6-11H2,1-5H3,(H,30,31)(H,32,33)/t17-,18+,22-,23+,27-/m0/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description In vitro inhibition against Steroid 5-alpha-reductase of whole rat ventral prostate tissue expressed as apparent inhibition constant				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1/2 (Rattus norvegicus)	BDBM50017763 (CHEMBL1628002) Show SMILES [H][C@@]12CC[C@H](C(=O)N(C(C)C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(C(O)=O)c(C#N)c3CC[C@@]21[H] Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/p-4/t17?,19?,20-,21-,22?/m1/s1	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of Steroid 5-alpha-reductase of rat ventral prostate tissue				J Med Chem 33: 937-42 (1990) BindingDB Entry DOI: 10.7270/Q2F76DR5
					More data for this Ligand-Target Pair