Compile Data Set for Download or QSAR

Found 221 hits with Last Name = 'giuliano' and Initial = 'c'   

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 (Hepacivirus C)	BDBM50485494 (CHEMBL2063089) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485491 (CHEMBL2063088) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485492 (Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepacivirus C)	BDBM50485491 (CHEMBL2063088) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485494 (CHEMBL2063089) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485492 (Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepacivirus C)	BDBM50485494 (CHEMBL2063089) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485491 (CHEMBL2063088) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485490 (CHEMBL2063087) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCCc1nc3ccc(OC)cc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C42H57N5O9S/c1-5-28-23-42(28,39(50)46-57(52,53)31-16-17-31)45-37(48)34-22-30-24-47(34)38(49)36(26-12-8-6-9-13-26)44-40(51)55-25-41(2,3)19-11-7-10-14-33-35(56-30)21-27-20-29(54-4)15-18-32(27)43-33/h5,15,18,20-21,26,28,30-31,34,36H,1,6-14,16-17,19,22-25H2,2-4H3,(H,44,51)(H,45,48)(H,46,50)/t28-,30-,34+,36+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485492 (Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepacivirus C)	BDBM50485495 (CHEMBL2063085) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCC\C=C\c1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:21| Show InChI InChI=1S/C41H53N5O8S/c1-4-28-23-41(28,38(49)45-55(51,52)30-18-19-30)44-36(47)33-22-29-24-46(33)37(48)35(26-13-7-5-8-14-26)43-39(50)53-25-40(2,3)20-12-6-9-17-32-34(54-29)21-27-15-10-11-16-31(27)42-32/h4,9-11,15-17,21,26,28-30,33,35H,1,5-8,12-14,18-20,22-25H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b17-9+/t28-,29-,33+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50326055 ((1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopr...) Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485489 (CHEMBL1672609 | MK-1220) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485493 (CHEMBL2063086) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCCc1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O8S/c1-4-28-23-41(28,38(49)45-55(51,52)30-18-19-30)44-36(47)33-22-29-24-46(33)37(48)35(26-13-7-5-8-14-26)43-39(50)53-25-40(2,3)20-12-6-9-17-32-34(54-29)21-27-15-10-11-16-31(27)42-32/h4,10-11,15-16,21,26,28-30,33,35H,1,5-9,12-14,17-20,22-25H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/t28-,29-,33+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485490 (CHEMBL2063087) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCCc1nc3ccc(OC)cc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C42H57N5O9S/c1-5-28-23-42(28,39(50)46-57(52,53)31-16-17-31)45-37(48)34-22-30-24-47(34)38(49)36(26-12-8-6-9-13-26)44-40(51)55-25-41(2,3)19-11-7-10-14-33-35(56-30)21-27-20-29(54-4)15-18-32(27)43-33/h5,15,18,20-21,26,28,30-31,34,36H,1,6-14,16-17,19,22-25H2,2-4H3,(H,44,51)(H,45,48)(H,46,50)/t28-,30-,34+,36+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50326055 ((1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopr...) Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485495 (CHEMBL2063085) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCC\C=C\c1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:21| Show InChI InChI=1S/C41H53N5O8S/c1-4-28-23-41(28,38(49)45-55(51,52)30-18-19-30)44-36(47)33-22-29-24-46(33)37(48)35(26-13-7-5-8-14-26)43-39(50)53-25-40(2,3)20-12-6-9-17-32-34(54-29)21-27-15-10-11-16-31(27)42-32/h4,9-11,15-17,21,26,28-30,33,35H,1,5-8,12-14,18-20,22-25H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b17-9+/t28-,29-,33+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485493 (CHEMBL2063086) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCCc1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C41H55N5O8S/c1-4-28-23-41(28,38(49)45-55(51,52)30-18-19-30)44-36(47)33-22-29-24-46(33)37(48)35(26-13-7-5-8-14-26)43-39(50)53-25-40(2,3)20-12-6-9-17-32-34(54-29)21-27-15-10-11-16-31(27)42-32/h4,10-11,15-16,21,26,28-30,33,35H,1,5-9,12-14,17-20,22-25H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/t28-,29-,33+,35+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50326055 ((1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopr...) Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485489 (CHEMBL1672609 | MK-1220) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50485489 (CHEMBL1672609 | MK-1220) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...				ACS Med Chem Lett 3: 332-6 (2012) Article DOI: 10.1021/ml300017p BindingDB Entry DOI: 10.7270/Q2KH0R6V
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352268 (CHEMBL1822467) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352268 (CHEMBL1822467) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169942 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-methanesu...) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H32ClN3O5S/c1-38(36,37)31-15-13-30(14-16-31)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169930 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(cyclopropylme...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)NCC3CC3)c2c1 Show InChI InChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352269 (CHEMBL1822466) Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169922 (3-Cyclohexyl-1-[2-(4-diethylamino-piperidin-1-yl)-...) Show SMILES CCN(CC)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(OC)cc1 Show InChI InChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169906 (3-Cyclohexyl-1-[2-(2-diethylaminomethyl-morpholin-...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(CC3)N3CCC3)c2c1 Show InChI InChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169904 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-diethylam...) Show SMILES CCN(CC)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C32H40ClN3O3/c1-3-34(4-2)26-16-18-35(19-17-26)29(37)21-36-28-20-24(32(38)39)12-15-27(28)30(22-8-6-5-7-9-22)31(36)23-10-13-25(33)14-11-23/h10-15,20,22,26H,3-9,16-19,21H2,1-2H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169899 (3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...) Show SMILES COc1ccc(cc1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N1CCC(CC1)N(C)C)C(O)=O Show InChI InChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169911 (3-Cyclohexyl-1-[2-(2-diethylaminomethyl-morpholin-...) Show SMILES CCN(CC)CC1CN(CCO1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(OC)cc1 Show InChI InChI=1S/C33H43N3O5/c1-4-34(5-2)20-27-21-35(17-18-41-27)30(37)22-36-29-19-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-26(40-3)15-12-24/h11-16,19,23,27H,4-10,17-18,20-22H2,1-3H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352270 (CHEMBL1822465) Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352269 (CHEMBL1822466) Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169903 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(isopropyl-met...) Show SMILES CC(C)N(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169915 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1 Show InChI InChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169920 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-methyl-pi...) Show SMILES CN1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169931 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-{[methyl-(1-met...) Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169919 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-dimethyla...) Show SMILES CN(C)C1CNC(C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C29H34ClN3O3/c1-32(2)22-15-24(31-16-22)26(34)17-33-25-14-20(29(35)36)10-13-23(25)27(18-6-4-3-5-7-18)28(33)19-8-11-21(30)12-9-19/h8-14,18,22,24,31H,3-7,15-17H2,1-2H3,(H,35,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352296 (CHEMBL1822468) Show SMILES FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352296 (CHEMBL1822468) Show SMILES FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352270 (CHEMBL1822465) Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352271 (CHEMBL1822463) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCOCC1 Show InChI InChI=1S/C26H35N7O3/c1-31-21-7-3-2-6-20(21)28-23(31)22-29-24(36-30-22)19-8-12-32(13-9-19)25(34)27-18-26(10-4-5-11-26)33-14-16-35-17-15-33/h2-3,6-7,19H,4-5,8-18H2,1H3,(H,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352272 (CHEMBL1822447) Show SMILES CC(C)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1 Show InChI InChI=1S/C26H34N6O2/c1-18(2)30-26(13-5-6-14-26)17-27-25(33)32-15-11-20(12-16-32)24-29-23(31-34-24)22-10-9-19-7-3-4-8-21(19)28-22/h3-4,7-10,18,20,30H,5-6,11-17H2,1-2H3,(H,27,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352271 (CHEMBL1822463) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCOCC1 Show InChI InChI=1S/C26H35N7O3/c1-31-21-7-3-2-6-20(21)28-23(31)22-29-24(36-30-22)19-8-12-32(13-9-19)25(34)27-18-26(10-4-5-11-26)33-14-16-35-17-15-33/h2-3,6-7,19H,4-5,8-18H2,1H3,(H,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169932 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(dimethylcarba...) Show SMILES CN(C)C(=O)CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169921 (3-Cyclohexyl-2-[3-(3,3-difluoro-piperidin-1-ylmeth...) Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1cccc(CN2CCCC(F)(F)C2)c1 Show InChI InChI=1S/C31H37F2N3O3/c1-34(2)27(37)19-36-26-17-24(30(38)39)12-13-25(26)28(22-9-4-3-5-10-22)29(36)23-11-6-8-21(16-23)18-35-15-7-14-31(32,33)20-35/h6,8,11-13,16-17,22H,3-5,7,9-10,14-15,18-20H2,1-2H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169929 (2-Cyclohex-1-enyl-3-cyclohexyl-1-[2-(4-dimethylami...) Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)C1=CCCCC1 |t:34| Show InChI InChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169916 (3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylme...) Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352273 (CHEMBL1822464) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C27H37N7O2/c1-32-22-10-4-3-9-21(22)29-24(32)23-30-25(36-31-23)20-11-17-33(18-12-20)26(35)28-19-27(13-5-6-14-27)34-15-7-2-8-16-34/h3-4,9-10,20H,2,5-8,11-19H2,1H3,(H,28,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169910 (3-Cyclohexyl-1-[2-(4-methanesulfonyl-piperazin-1-y...) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair

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