Compile Data Set for Download or QSAR

Found 262 hits with Last Name = 'laplante' and Initial = 's'   

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
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50070797 (CHEMBL2370476 | Hexapeptide analogue) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19-,22-,23-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description The apparent Ki value against NS3-4Apep protease				Bioorg Med Chem Lett 8: 1713-8 (1999) BindingDB Entry DOI: 10.7270/Q2Z89CX4
					More data for this Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A (Hepatitis C virus)	BDBM50366517 (CHEMBL1790303) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O Show InChI InChI=1S/C27H44N6O11S/c1-5-13(4)21(32-23(39)15(10-19(36)37)29-22(38)14(28)9-18(34)35)25(41)31-20(12(2)3)26(42)33-8-6-7-17(33)24(40)30-16(11-45)27(43)44/h12-17,20-21,45H,5-11,28H2,1-4H3,(H,29,38)(H,30,40)(H,31,41)(H,32,39)(H,34,35)(H,36,37)(H,43,44)/t13-,14-,15-,16-,17-,20-,21-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description The apparent Ki value against NS3-4Apep protease				Bioorg Med Chem Lett 8: 1713-8 (1999) BindingDB Entry DOI: 10.7270/Q2Z89CX4
					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 PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193054 (3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-indole-6-c...) Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193050 (3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-indole-6-...) Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C19H19NO3/c1-20-16-10-13(19(21)22)6-7-15(16)17(12-4-2-3-5-12)18(20)14-8-9-23-11-14/h6-12H,2-5H2,1H3,(H,21,22)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193059 (3-cyclopentyl-2-(furan-3-yl)-1H-indole-6-carboxyli...) Show SMILES OC(=O)c1ccc2c(C3CCCC3)c([nH]c2c1)-c1ccoc1 Show InChI InChI=1S/C18H17NO3/c20-18(21)12-5-6-14-15(9-12)19-17(13-7-8-22-10-13)16(14)11-3-1-2-4-11/h5-11,19H,1-4H2,(H,20,21)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011004 (CHEMBL3259893) Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50162092 (3-Cyclohexyl-1-methyl-2-phenyl-1H-indole-6-carboxy...) Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C22H23NO2/c1-23-19-14-17(22(24)25)12-13-18(19)20(15-8-4-2-5-9-15)21(23)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3,(H,24,25)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193060 (3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccoc1 Show InChI InChI=1S/C19H19NO3/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193057 (1-cyclohexyl-2-(furan-3-yl)-3-methyl-1H-indole-5-c...) Show SMILES Cc1c(-c2ccoc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C20H21NO3/c1-13-17-11-14(20(22)23)7-8-18(17)21(16-5-3-2-4-6-16)19(13)15-9-10-24-12-15/h7-12,16H,2-6H2,1H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50162094 (3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid ...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccc1 Show InChI InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193069 (3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-pyrrolo[2,...) Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(nc12)C(O)=O Show InChI InChI=1S/C19H20N2O3/c1-21-17(13-9-10-24-11-13)16(12-5-3-2-4-6-12)14-7-8-15(19(22)23)20-18(14)21/h7-12H,2-6H2,1H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193063 (3-cyclopentyl-2-(furan-3-yl)-7-hydroxy-1-methyl-1H...) Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(O)c12 Show InChI InChI=1S/C19H19NO4/c1-20-16(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)18(21)17(13)20/h6-11,21H,2-5H2,1H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011131 (CHEMBL3259890) Show SMILES CCCC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H19BrClNO2/c1-3-4-16(21(25)26)19-12(2)24-18-10-7-14(22)11-17(18)20(19)13-5-8-15(23)9-6-13/h5-11,16H,3-4H2,1-2H3,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193055 (3-cyclopentyl-2-(furan-3-yl)benzo[b]thiophene-6-ca...) Show SMILES OC(=O)c1ccc2c(C3CCCC3)c(sc2c1)-c1ccoc1 Show InChI InChI=1S/C18H16O3S/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193052 (3-cyclohexyl-1-methyl-2-phenyl-1H-pyrrolo[2,3-b]py...) Show SMILES Cn1c(c(C2CCCCC2)c2ccc(nc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193064 (3-cyclopentyl-2-(furan-3-yl)benzofuran-6-carboxyli...) Show SMILES OC(=O)c1ccc2c(C3CCCC3)c(oc2c1)-c1ccoc1 Show InChI InChI=1S/C18H16O4/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM91713 (Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O |t:8| Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193062 (3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H-indole-6...) Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccn1 Show InChI InChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50370756 (CHEMBL1789968) Show SMILES Cc1c(-c2ccoc2)n(C2CCCC2)c2cc(ccc12)C(O)=O Show InChI InChI=1S/C19H19NO3/c1-12-16-7-6-13(19(21)22)10-17(16)20(15-4-2-3-5-15)18(12)14-8-9-23-11-14/h6-11,15H,2-5H2,1H3,(H,21,22)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50034508 ((10R,13S,17S)-4-Hydroxy-10,13-dimethyl-3-oxo-2,3,6...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4C(=O)C(=O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C24H37NO3/c1-22(2,3)25-21(28)18-9-8-15-14-6-7-17-20(27)19(26)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-18H,6-13H2,1-5H3,(H,25,28)/t14?,15?,16?,17?,18-,23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	172	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193053 (1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxy...) Show SMILES Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C22H23NO2/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50034511 ((10R,13S,17S)-4-Chloro-10,13-dimethyl-3-oxo-2,3,6,...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@]12C |c:14| Show InChI InChI=1S/C24H36ClNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	192	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					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	PubMed	n/a	n/a	218	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193067 (3-cyclohexyl-2-(pyridin-2-yl)-1H-indole-6-carboxyl...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccn1 Show InChI InChI=1S/C20H20N2O2/c23-20(24)14-9-10-15-17(12-14)22-19(16-8-4-5-11-21-16)18(15)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H,23,24)	PDB UniProtKB/TrEMBL B.MOAD 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
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011044 (CHEMBL3259887) Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1CC(O)=O Show InChI InChI=1S/C18H13BrClNO2/c1-10-14(9-17(22)23)18(11-2-5-13(20)6-3-11)15-8-12(19)4-7-16(15)21-10/h2-8H,9H2,1H3,(H,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193051 (7-chloro-3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-...) Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(Cl)c12 Show InChI InChI=1S/C19H18ClNO3/c1-21-17(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)16(20)18(13)21/h6-11H,2-5H2,1H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398047 (CHEMBL2181641) Show SMILES COc1ccc(cn1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O5/c1-39-28-20-24(11-15-27(28)31(23-6-3-4-7-23)32(39)25-12-16-29(44-2)36-21-25)33(42)38-35(18-5-19-35)34(43)37-26-13-8-22(9-14-26)10-17-30(40)41/h8-17,20-21,23H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011130 (CHEMBL3259889) Show SMILES CC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO2/c1-10(19(23)24)17-11(2)22-16-8-5-13(20)9-15(16)18(17)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193066 (3-cyclopentyl-2-(furan-3-yl)-7-methoxy-1-methyl-1H...) Show SMILES COc1c(ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12)C(O)=O Show InChI InChI=1S/C20H21NO4/c1-21-17(13-9-10-25-11-13)16(12-5-3-4-6-12)14-7-8-15(20(22)23)19(24-2)18(14)21/h7-12H,3-6H2,1-2H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011043 (CHEMBL3259886) Show SMILES Cc1ccc(cc1)-c1c(CC(O)=O)c(C)nc2ccc(Br)cc12 Show InChI InChI=1S/C19H16BrNO2/c1-11-3-5-13(6-4-11)19-15(10-18(22)23)12(2)21-17-8-7-14(20)9-16(17)19/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50034509 ((10R,13S,17S)-4-Bromo-10,13-dimethyl-3-oxo-2,3,6,7...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C |c:14| Show InChI InChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	387	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398051 (CHEMBL2181777) Show SMILES Cc1ccc(nc1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O4/c1-22-8-16-28(36-21-22)32-31(24-6-3-4-7-24)27-15-12-25(20-29(27)39(32)2)33(42)38-35(18-5-19-35)34(43)37-26-13-9-23(10-14-26)11-17-30(40)41/h8-17,20-21,24H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50034507 ((10R,13S,17S)-4-Mercapto-10,13-dimethyl-3-oxo-2,3,...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4C(=S)C(=O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C24H37NO2S/c1-22(2,3)25-21(27)18-9-8-15-14-6-7-17-20(28)19(26)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-18H,6-13H2,1-5H3,(H,25,27)/t14?,15?,16?,17?,18-,23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	437	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50158528 ((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...) Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 20: 1825-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.003 BindingDB Entry DOI: 10.7270/Q28G8KTR
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193058 (3-cyclopentyl-2-(furan-3-yl)-7-(methoxycarbonyl)-1...) Show SMILES COC(=O)c1c(ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12)C(O)=O Show InChI InChI=1S/C21H21NO5/c1-22-18(13-9-10-27-11-13)16(12-5-3-4-6-12)14-7-8-15(20(23)24)17(19(14)22)21(25)26-2/h7-12H,3-6H2,1-2H3,(H,23,24)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (Homo sapiens (Human))	BDBM50009672 (AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...) Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ du Qu£bec £ Montr£al Curated by ChEMBL					Assay Description Inhibition of DNMT1 (unknown origin) using biotinylated substrate using [3H]-SAM after 1 hr by scintillation proximity assay				Bioorg Med Chem Lett 29: 826-831 (2019) Article DOI: 10.1016/j.bmcl.2019.01.022 BindingDB Entry DOI: 10.7270/Q2HM5CX1
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50034507 ((10R,13S,17S)-4-Mercapto-10,13-dimethyl-3-oxo-2,3,...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4C(=S)C(=O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C24H37NO2S/c1-22(2,3)25-21(27)18-9-8-15-14-6-7-17-20(28)19(26)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-18H,6-13H2,1-5H3,(H,25,27)/t14?,15?,16?,17?,18-,23-,24+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	709	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398049 (CHEMBL2181635) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(F)cn1 Show InChI InChI=1S/C34H33FN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50193049 (1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5...) Show SMILES Cc1c(-c2ccccn2)n(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C21H22N2O2/c1-14-17-13-15(21(24)25)10-11-19(17)23(16-7-3-2-4-8-16)20(14)18-9-5-6-12-22-18/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,24,25)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398045 (CHEMBL2181618) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-2-3-9-24)32(39)28-10-4-7-21-36-28)33(42)38-35(19-5-6-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h4,7,10-18,21-22,24H,2-3,5-6,8-9,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50034509 ((10R,13S,17S)-4-Bromo-10,13-dimethyl-3-oxo-2,3,6,7...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C |c:14| Show InChI InChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	981	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398050 (CHEMBL2181634) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C34H33ClN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50034511 ((10R,13S,17S)-4-Chloro-10,13-dimethyl-3-oxo-2,3,6,...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@]12C |c:14| Show InChI InChI=1S/C24H36ClNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (Homo sapiens (Human))	BDBM50034508 ((10R,13S,17S)-4-Hydroxy-10,13-dimethyl-3-oxo-2,3,6...) Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4C(=O)C(=O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C24H37NO3/c1-22(2,3)25-21(28)18-9-8-15-14-6-7-17-20(27)19(26)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-18H,6-13H2,1-5H3,(H,25,28)/t14?,15?,16?,17?,18-,23-,24+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHUL Research Center Curated by ChEMBL					Assay Description In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.				J Med Chem 38: 1456-61 (1995) BindingDB Entry DOI: 10.7270/Q2W096K6
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50137488 (1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carb...) Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1 Show InChI InChI=1S/C18H18N2O3/c21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,21,22)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA				Bioorg Med Chem Lett 16: 4987-93 (2006) Checked by Author Article DOI: 10.1016/j.bmcl.2006.07.074 BindingDB Entry DOI: 10.7270/Q27S7PJT
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50072317 (CHEMBL3408841) Show SMILES CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1\C=C\C(O)=O Show InChI InChI=1S/C34H36FN5O5/c1-5-45-32-21(12-17-28(41)42)11-16-27(37-32)38-33(44)34(2,3)39-31(43)22-10-14-24-26(18-22)40(4)30(25-15-13-23(35)19-36-25)29(24)20-8-6-7-9-20/h10-20H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of MAO-A (unknown origin)				Bioorg Med Chem Lett 25: 1140-5 (2015) Article DOI: 10.1016/j.bmcl.2014.12.078 BindingDB Entry DOI: 10.7270/Q2M32XF0
					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3-like (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ du Qu£bec £ Montr£al Curated by ChEMBL					Assay Description Inhibition of DNMT3A/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycytidylic acid) as substrate after 1 hr by scintillation proximity assay				Bioorg Med Chem Lett 29: 826-831 (2019) Article DOI: 10.1016/j.bmcl.2019.01.022 BindingDB Entry DOI: 10.7270/Q2HM5CX1
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398055 (CHEMBL2181789) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C33H33ClN4O4/c1-33(2,32(42)36-24-13-8-20(9-14-24)10-17-28(39)40)37-31(41)22-11-15-25-27(18-22)38(3)30(26-16-12-23(34)19-35-26)29(25)21-6-4-5-7-21/h8-19,21H,4-7H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b17-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair

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