Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'donner' and Initial = 'pl'   

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 (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186318 (US9163017, 2) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186343 (US9163017, 17) Show SMILES CC(C)c1ccc2c(Nc3cc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1 |r| Show InChI InChI=1S/C35H35N7O3S/c1-22(2)28-16-15-27-32(40-28)37-21-38-33(27)41-29-19-25(12-17-31(29)46-26-13-10-24(36)11-14-26)39-34(43)30-9-6-18-42(30)35(44)45-20-23-7-4-3-5-8-23/h3-5,7-8,10-17,19,21-22,30H,6,9,18,20,36H2,1-2H3,(H,39,43)(H,37,38,40,41)/t30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186342 (US9163017, 16) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3cccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)c3)ncnc2n1 |r| Show InChI InChI=1S/C42H40N8O4S/c1-26(2)34-19-18-33-38(48-34)44-25-45-39(33)49-35-22-28(13-20-37(35)55-32-16-14-29(43)15-17-32)40(51)46-30-10-6-11-31(23-30)47-41(52)36-12-7-21-50(36)42(53)54-24-27-8-4-3-5-9-27/h3-6,8-11,13-20,22-23,25-26,36H,7,12,21,24,43H2,1-2H3,(H,46,51)(H,47,52)(H,44,45,48,49)/t36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186339 (US9163017, 13) Show SMILES COc1ccc(Sc2ccc(cc2Nc2ncnc3nc(ccc23)C(C)C)C#Cc2ccc(cc2)-c2c[nH]c(n2)[C@@H]2CCCN2C(=O)[C@H](N(C)C)c2ccccc2)cc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186338 (US9163017, 12) Show SMILES COc1ccc(Sc2ccc(cc2Nc2ncnc3nc(ccc23)C(C)C)C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C44H40N6O4S/c1-29(2)37-23-22-36-41(48-37)45-28-46-42(36)49-38-26-31(15-24-40(38)55-35-20-18-34(53-3)19-21-35)12-11-30-13-16-33(17-14-30)47-43(51)39-10-7-25-50(39)44(52)54-27-32-8-5-4-6-9-32/h4-6,8-9,13-24,26,28-29,39H,7,10,25,27H2,1-3H3,(H,47,51)(H,45,46,48,49)/t39-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186337 (US9163017, 11) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)C#Cc1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(ccc23)C(C)C)c1 |r| Show InChI InChI=1S/C42H44N8O4S/c1-25(2)33-20-19-32-38(47-33)44-24-45-39(32)48-34-23-28(12-21-36(34)55-31-17-13-29(43)14-18-31)9-8-27-10-15-30(16-11-27)46-40(51)35-7-6-22-50(35)41(52)37(26(3)4)49-42(53)54-5/h10-21,23-26,35,37H,6-7,22,43H2,1-5H3,(H,46,51)(H,49,53)(H,44,45,47,48)/t35-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186336 (US9163017, 10) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N(C)C)cc3)ncnc2n1 |r| Show InChI InChI=1S/C46H46N8O2S/c1-30(2)38-24-23-37-43(51-38)48-29-49-44(37)52-39-27-33(16-25-42(39)57-36-21-17-34(47)18-22-36)13-12-31-14-19-35(20-15-31)50-45(55)40-11-8-26-54(40)46(56)41(53(3)4)28-32-9-6-5-7-10-32/h5-7,9-10,14-25,27,29-30,40-41H,8,11,26,28,47H2,1-4H3,(H,50,55)(H,48,49,51,52)/t40-,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186335 (US9163017, 9) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186334 (US9163017, 8) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)-c3ccc(cc3)-c3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186333 (US9163017, 7) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](N(C)C)c4ccccc4)cc3)ncnc2n1 |r| Show InChI InChI=1S/C45H44N8O2S/c1-29(2)37-24-23-36-42(50-37)47-28-48-43(36)51-38-27-31(16-25-40(38)56-35-21-17-33(46)18-22-35)13-12-30-14-19-34(20-15-30)49-44(54)39-11-8-26-53(39)45(55)41(52(3)4)32-9-6-5-7-10-32/h5-7,9-10,14-25,27-29,39,41H,8,11,26,46H2,1-4H3,(H,49,54)(H,47,48,50,51)/t39-,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186332 (US9163017, 6) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)-c3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186331 (US9163017, 5) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)ncnc2n1 |r| Show InChI InChI=1S/C43H39N7O3S/c1-28(2)36-22-21-35-40(48-36)45-27-46-41(35)49-37-25-30(14-23-39(37)54-34-19-15-32(44)16-20-34)11-10-29-12-17-33(18-13-29)47-42(51)38-9-6-24-50(38)43(52)53-26-31-7-4-3-5-8-31/h3-5,7-8,12-23,25,27-28,38H,6,9,24,26,44H2,1-2H3,(H,47,51)(H,45,46,48,49)/t38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186324 (US9163017, 3) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)cc3)ncnc2n1 Show InChI InChI=1S/C42H40N8O4S/c1-26(2)34-20-19-33-38(48-34)44-25-45-39(33)49-35-23-28(10-21-37(35)55-32-17-11-29(43)12-18-32)40(51)46-30-13-15-31(16-14-30)47-41(52)36-9-6-22-50(36)42(53)54-24-27-7-4-3-5-8-27/h3-5,7-8,10-21,23,25-26,36H,6,9,22,24,43H2,1-2H3,(H,46,51)(H,47,52)(H,44,45,48,49)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506590 (CHEMBL4593992) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:21| Show InChI InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186340 (US9163017, 14) Show SMILES COc1ccc(Sc2ccc(cc2Nc2ncnc3nc(ccc23)C(C)C)C#Cc2ccc(cc2)-c2c[nH]c(n2)[C@@H]2CCCN2C(=O)[C@@H]2CCCO2)cc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186341 (US9163017, 15) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)C#Cc1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(ccc23)C(C)C)c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186305 (US9163017, 1) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)Cc3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186329 (US9163017, 4) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(NC(=O)C4CCCN4)cc3)ncnc2n1 Show InChI InChI=1S/C34H34N8O2S/c1-20(2)27-15-14-26-31(41-27)37-19-38-32(26)42-29-18-21(5-16-30(29)45-25-12-6-22(35)7-13-25)33(43)39-23-8-10-24(11-9-23)40-34(44)28-4-3-17-36-28/h5-16,18-20,28,36H,3-4,17,35H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41,42)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506594 (CHEMBL4556998) Show SMILES [H][C@@]12CCc3cnc(Nc4cccnc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21| Show InChI InChI=1S/C25H21N5O/c1-16-21-10-9-17-14-28-24(29-20-8-5-11-27-15-20)30-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11-12,14-16,21H,9-10H2,1H3,(H,28,29,30)/t16-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506592 (CHEMBL4535154) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21| Show InChI InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506585 (CHEMBL4515358) Show SMILES C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r| Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506593 (CHEMBL4540440) Show SMILES [H][C@@]12CCc3cn(nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1)C(=O)c1ccccc1 |r,t:12| Show InChI InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506584 (CHEMBL221360) Show SMILES Brc1c(Br)c(Br)c2[nH]c(=O)[nH]c2c1Br Show InChI InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506591 (CHEMBL4548727) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@@]1(C)C=C(C#N)C(=O)[C@H]2C |r,t:22| Show InChI InChI=1S/C21H20N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,23,24,25)/t13-,17-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321 | US11311527, Cpd ID GSK321 | US11376246, C...) Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506589 (CHEMBL4549554) Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:12| Show InChI InChI=1S/C20H17N3O3/c1-11-16-6-5-13-10-22-23-18(13)20(16,8-14(9-21)17(11)24)15-4-2-3-12(7-15)19(25)26/h2-4,7-8,10-11,16H,5-6H2,1H3,(H,22,23)(H,25,26)/t11-,16-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506587 (CHEMBL4551778) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(CC(C#N)C(=O)[C@H]2C)c1ccccc1 |r| Show InChI InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506586 (CHEMBL4459125) Show SMILES [H][C@@]12CCc3cncnc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:13| Show InChI InChI=1S/C20H17N3O/c1-13-17-8-7-14-11-22-12-23-19(14)20(17,9-15(10-21)18(13)24)16-5-3-2-4-6-16/h2-6,9,11-13,17H,7-8H2,1H3/t13-,17-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM50065970 (CHEMBL57656 | N-(3,4-Dichloro-phenyl)-2-hydroxy-3,...) Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C13H7Cl2I2NO2/c14-9-2-1-7(5-10(9)15)18-13(20)8-3-6(16)4-11(17)12(8)19/h1-5,19H,(H,18,20)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV BK NS5B polymerase				Bioorg Med Chem Lett 18: 3173-7 (2008) Article DOI: 10.1016/j.bmcl.2008.04.068 BindingDB Entry DOI: 10.7270/Q2SQ905N
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506583 (CHEMBL4562890) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=CC(=O)[C@H]2C)c1ccccc1 |r,c:21| Show InChI InChI=1S/C25H23N3O/c1-17-21-13-12-18-16-26-24(27-20-10-6-3-7-11-20)28-23(18)25(21,15-14-22(17)29)19-8-4-2-5-9-19/h2-11,14-17,21H,12-13H2,1H3,(H,26,27,28)/t17-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506588 (CHEMBL4467995) Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:12| Show InChI InChI=1S/C19H17N3O/c1-12-16-8-7-13-11-21-22-18(13)19(16,9-14(10-20)17(12)23)15-5-3-2-4-6-15/h2-6,9,11-12,16H,7-8H2,1H3,(H,21,22)/t12-,16-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453078 (CHEMBL4215254) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00700	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453100 (A-1325912.0 | ABT-530 | Pibrentasvir) Show SMILES CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@@H](N3c3cc(F)c(N4CCC(CC4)c4ccc(F)cc4)c(F)c3)c3cc4nc([nH]c4cc3F)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)c(F)cc2[nH]1 |r| Show InChI InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00190	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453101 (CHEMBL4208591) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)N1CCC(CC1)c1ccccc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C57H70N10O6/c1-34(2)50(62-56(70)72-5)54(68)65-28-10-14-48(65)52-58-42-22-16-38(32-44(42)60-52)46-24-25-47(67(46)41-20-18-40(19-21-41)64-30-26-37(27-31-64)36-12-8-7-9-13-36)39-17-23-43-45(33-39)61-53(59-43)49-15-11-29-66(49)55(69)51(35(3)4)63-57(71)73-6/h7-9,12-13,16-23,32-35,37,46-51H,10-11,14-15,24-31H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t46-,47-,48+,49+,50+,51+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.481	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453102 (CHEMBL4206465) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)N1CCOCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C50H64N10O7/c1-29(2)43(55-49(63)65-5)47(61)58-21-7-9-41(58)45-51-35-17-11-31(27-37(35)53-45)39-19-20-40(60(39)34-15-13-33(14-16-34)57-23-25-67-26-24-57)32-12-18-36-38(28-32)54-46(52-36)42-10-8-22-59(42)48(62)44(30(3)4)56-50(64)66-6/h11-18,27-30,39-44H,7-10,19-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)/t39-,40-,41+,42+,43+,44+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.316	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 4a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453103 (CHEMBL4218872) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2cc(F)c(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccc(F)cc2)c(F)c1)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C57H65F5N10O6/c1-29(2)49(67-56(75)77-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(3)4)68-57(76)78-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t45-,46-,47+,48+,49+,50+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00100	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 5a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453104 (CHEMBL3915742) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2cc(ccc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCCCC2)c(F)c1)c1ccc2[nH]c(nc2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C51H64F2N10O6/c1-28(2)43(58-50(66)68-5)48(64)61-22-10-12-41(61)46-54-35-16-14-30(24-37(35)56-46)39-18-19-40(63(39)32-26-33(52)45(34(53)27-32)60-20-8-7-9-21-60)31-15-17-36-38(25-31)57-47(55-36)42-13-11-23-62(42)49(65)44(29(3)4)59-51(67)69-6/h14-17,24-29,39-44H,7-13,18-23H2,1-6H3,(H,54,56)(H,55,57)(H,58,66)(H,59,67)/t39-,40-,41+,42+,43+,44+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.151	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma b...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453105 (CHEMBL3960757) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(C)(C)C)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C50H65N9O6/c1-28(2)42(55-48(62)64-8)46(60)57-24-10-12-40(57)44-51-34-20-14-30(26-36(34)53-44)38-22-23-39(59(38)33-18-16-32(17-19-33)50(5,6)7)31-15-21-35-37(27-31)54-45(52-35)41-13-11-25-58(41)47(61)43(29(3)4)56-49(63)65-9/h14-21,26-29,38-43H,10-13,22-25H2,1-9H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00600	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 4a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453105 (CHEMBL3960757) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(C)(C)C)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C50H65N9O6/c1-28(2)42(55-48(62)64-8)46(60)57-24-10-12-40(57)44-51-34-20-14-30(26-36(34)53-44)38-22-23-39(59(38)33-18-16-32(17-19-33)50(5,6)7)31-15-21-35-37(27-31)54-45(52-35)41-13-11-25-58(41)47(61)43(29(3)4)56-49(63)65-9/h14-21,26-29,38-43H,10-13,22-25H2,1-9H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.152	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453106 (CHEMBL4215923) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccccc2)c(F)c1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C57H68F2N10O6/c1-32(2)49(64-56(72)74-5)54(70)67-24-10-14-47(67)52-60-41-18-16-36(28-43(41)62-52)45-20-21-46(69(45)38-30-39(58)51(40(59)31-38)66-26-22-35(23-27-66)34-12-8-7-9-13-34)37-17-19-42-44(29-37)63-53(61-42)48-15-11-25-68(48)55(71)50(33(3)4)65-57(73)75-6/h7-9,12-13,16-19,28-33,35,45-50H,10-11,14-15,20-27H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t45-,46-,47+,48+,49+,50+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.183	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma ...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453107 (CHEMBL4215241) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(Cl)cc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C46H56ClN9O6/c1-25(2)39(52-45(59)61-5)43(57)54-21-7-9-37(54)41-48-31-17-11-27(23-33(31)50-41)35-19-20-36(56(35)30-15-13-29(47)14-16-30)28-12-18-32-34(24-28)51-42(49-32)38-10-8-22-55(38)44(58)40(26(3)4)53-46(60)62-6/h11-18,23-26,35-40H,7-10,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+,39+,40+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.330	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma ...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453108 (CHEMBL4202479) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)-c1ccccc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H61N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h7-9,12-13,16-23,28-31,41-46H,10-11,14-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.0750	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma b...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453109 (CHEMBL4205352) Show SMILES CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2cc(F)c(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccccc2)c(F)c1)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC |r| Show InChI InChI=1S/C57H66F4N10O8/c1-30(76-3)49(66-56(74)78-5)54(72)69-20-10-14-47(69)52-62-41-26-35(37(58)28-43(41)64-52)45-16-17-46(71(45)34-24-39(60)51(40(61)25-34)68-22-18-33(19-23-68)32-12-8-7-9-13-32)36-27-42-44(29-38(36)59)65-53(63-42)48-15-11-21-70(48)55(73)50(31(2)77-4)67-57(75)79-6/h7-9,12-13,24-31,33,45-50H,10-11,14-23H2,1-6H3,(H,62,64)(H,63,65)(H,66,74)(H,67,75)/t30-,31-,45-,46-,47+,48+,49+,50+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00300	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assa...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453107 (CHEMBL4215241) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(Cl)cc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C46H56ClN9O6/c1-25(2)39(52-45(59)61-5)43(57)54-21-7-9-37(54)41-48-31-17-11-27(23-33(31)50-41)35-19-20-36(56(35)30-15-13-29(47)14-16-30)28-12-18-32-34(24-28)51-42(49-32)38-10-8-22-55(38)44(58)40(26(3)4)53-46(60)62-6/h11-18,23-26,35-40H,7-10,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+,39+,40+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00700	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assa...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453110 (CHEMBL3127327) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1 |r| Show InChI InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.136	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453111 (CHEMBL4208073) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(N2CCCCC2)c(F)c1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C51H65FN10O6/c1-29(2)44(57-50(65)67-5)48(63)60-24-10-12-42(60)46-53-35-17-14-31(26-37(35)55-46)39-20-21-40(62(39)33-16-19-41(34(52)28-33)59-22-8-7-9-23-59)32-15-18-36-38(27-32)56-47(54-36)43-13-11-25-61(43)49(64)45(30(3)4)58-51(66)68-6/h14-19,26-30,39-40,42-45H,7-13,20-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t39-,40-,42+,43+,44+,45+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.0480	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453112 (ABT-267 | CHEBI:85183 | Ombitasvir) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1 |r| Show InChI InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00430	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453113 (CHEMBL4210254) Show SMILES COC(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1nc2cc(F)c(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccccc2)c(F)c1)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C1CCOCC1 |r| Show InChI InChI=1S/C61H70F4N10O8/c1-80-60(78)70-53(36-16-24-82-25-17-36)58(76)73-20-6-10-51(73)56-66-45-30-39(41(62)32-47(45)68-56)49-12-13-50(75(49)38-28-43(64)55(44(65)29-38)72-22-14-35(15-23-72)34-8-4-3-5-9-34)40-31-46-48(33-42(40)63)69-57(67-46)52-11-7-21-74(52)59(77)54(71-61(79)81-2)37-18-26-83-27-19-37/h3-5,8-9,28-33,35-37,49-54H,6-7,10-27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t49-,50-,51+,52+,53+,54+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.0110	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453114 (CHEMBL4211348) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(OC(F)(F)F)cc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C47H56F3N9O7/c1-25(2)39(55-45(62)64-5)43(60)57-21-7-9-37(57)41-51-31-17-11-27(23-33(31)53-41)35-19-20-36(59(35)29-13-15-30(16-14-29)66-47(48,49)50)28-12-18-32-34(24-28)54-42(52-32)38-10-8-22-58(38)44(61)40(26(3)4)56-46(63)65-6/h11-18,23-26,35-40H,7-10,19-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t35-,36-,37+,38+,39+,40+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.0130	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 4a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50453113 (CHEMBL4210254) Show SMILES COC(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1nc2cc(F)c(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccccc2)c(F)c1)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C1CCOCC1 |r| Show InChI InChI=1S/C61H70F4N10O8/c1-80-60(78)70-53(36-16-24-82-25-17-36)58(76)73-20-6-10-51(73)56-66-45-30-39(41(62)32-47(45)68-56)49-12-13-50(75(49)38-28-43(64)55(44(65)29-38)72-22-14-35(15-23-72)34-8-4-3-5-9-34)40-31-46-48(33-42(40)63)69-57(67-46)52-11-7-21-74(52)59(77)54(71-61(79)81-2)37-18-26-83-27-19-37/h3-5,8-9,28-33,35-37,49-54H,6-7,10-27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t49-,50-,51+,52+,53+,54+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.00600	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 5a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair

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