Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'crescenzi' and Initial = 'b'   

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
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25330 (2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)...) Show SMILES CN(C)C1(CCOCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H25FN4O4/c1-24(2)20(8-10-29-11-9-20)19-23-15(16(26)18(28)25(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25329 (N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N1CCOCC1 Show InChI InChI=1S/C20H25FN4O4/c1-20(2,25-8-10-29-11-9-25)19-23-15(16(26)18(28)24(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22682 (Bicyclic pyrimidinone, 15b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)Cn1cccn1 Show InChI InChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50480787 (CHEMBL549592) Show SMILES CN1CCN(CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C)C(C)=O Show InChI InChI=1S/C21H26FN5O4/c1-13(28)27-10-9-25(3)21(2,12-27)20-24-16(17(29)19(31)26(20)4)18(30)23-11-14-5-7-15(22)8-6-14/h5-8,29H,9-12H2,1-4H3,(H,23,30)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of recombinant HIV-1 integrase strand transfer activity				Bioorg Med Chem Lett 19: 4617-21 (2009) Article DOI: 10.1016/j.bmcl.2009.06.091 BindingDB Entry DOI: 10.7270/Q24F1TJT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25337 (N-methyl-pyrimidinone derivative, 13 | {[2-(4-{[(4...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)C(O)=O Show InChI InChI=1S/C18H19FN4O6/c1-18(2,22-14(26)16(28)29)17-21-11(12(24)15(27)23(17)3)13(25)20-8-9-4-6-10(19)7-5-9/h4-7,24H,8H2,1-3H3,(H,20,25)(H,22,26)(H,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25343 (N-[2-(4-{[(4-fluoro-2-methanesulfonylphenyl)methyl...) Show SMILES CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C Show InChI InChI=1S/C21H26FN5O7S/c1-21(2,25-17(30)19(32)26(3)4)20-24-14(15(28)18(31)27(20)5)16(29)23-10-11-7-8-12(22)9-13(11)35(6,33)34/h7-9,28H,10H2,1-6H3,(H,23,29)(H,25,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25352 (N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2...) Show SMILES Cc1nnc([nH]1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H22FN7O4/c1-10-23-15(27-26-10)17(31)25-20(2,3)19-24-13(14(29)18(32)28(19)4)16(30)22-9-11-5-7-12(21)8-6-11/h5-8,29H,9H2,1-4H3,(H,22,30)(H,25,31)(H,23,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22641 (2-{4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2...) Show SMILES CN(C)CC(=O)N1CCN(C)C(C1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C22H29FN6O4/c1-26(2)13-17(30)29-10-9-27(3)16(12-29)20-25-18(19(31)22(33)28(20)4)21(32)24-11-14-5-7-15(23)8-6-14/h5-8,16,31H,9-13H2,1-4H3,(H,24,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 50: 4953-75 (2007) Article DOI: 10.1021/jm0704705 BindingDB Entry DOI: 10.7270/Q2BZ64BS
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22670 (Bicyclic pyrimidinone, 9b | N-[(4-fluorophenyl)met...) Show SMILES Oc1c(nc2C(CCCn2c1=O)N1CCCCC1)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C21H25FN4O3/c22-15-8-6-14(7-9-15)13-23-20(28)17-18(27)21(29)26-12-4-5-16(19(26)24-17)25-10-2-1-3-11-25/h6-9,16,27H,1-5,10-13H2,(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22673 (9-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]...) Show SMILES CN(Cc1ccccc1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C24H25FN4O3/c1-28(15-17-6-3-2-4-7-17)19-8-5-13-29-22(19)27-20(21(30)24(29)32)23(31)26-14-16-9-11-18(25)12-10-16/h2-4,6-7,9-12,19,30H,5,8,13-15H2,1H3,(H,26,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22694 (9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fluorop...) Show SMILES CN(C)S(=O)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22696 ((9S)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fl...) Show SMILES CN(C)S(=O)(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r| Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22671 (Bicyclic pyrimidinone, 10b | N-[(4-fluorophenyl)me...) Show SMILES Oc1c(nc2C(CCCn2c1=O)N1CCOCC1)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C20H23FN4O4/c21-14-5-3-13(4-6-14)12-22-19(27)16-17(26)20(28)25-7-1-2-15(18(25)23-16)24-8-10-29-11-9-24/h3-6,15,26H,1-2,7-12H2,(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22676 (Bicyclic pyrimidinone, 12b | N-[(4-fluorophenyl)me...) Show SMILES Oc1c(nc2CCCCn2c1=O)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C16H16FN3O3/c17-11-6-4-10(5-7-11)9-18-15(22)13-14(21)16(23)20-8-2-1-3-12(20)19-13/h4-7,21H,1-3,8-9H2,(H,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM22638 (2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluoroph...) Show SMILES CN1CCN(CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C)C(C)=O Show InChI InChI=1S/C20H24FN5O4/c1-12(27)26-9-8-24(2)15(11-26)18-23-16(17(28)20(30)25(18)3)19(29)22-10-13-4-6-14(21)7-5-13/h4-7,15,28H,8-11H2,1-3H3,(H,22,29)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	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
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of recombinant HIV-1 integrase strand transfer activity				Bioorg Med Chem Lett 19: 4617-21 (2009) Article DOI: 10.1016/j.bmcl.2009.06.091 BindingDB Entry DOI: 10.7270/Q24F1TJT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22699 (Bicyclic pyrimidinone, 23c | N-[(4-fluorophenyl)me...) Show SMILES CN1CCCN(C2CCCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)S1(=O)=O Show InChI InChI=1S/C21H26FN5O5S/c1-25-10-4-12-27(33(25,31)32)16-5-2-3-11-26-19(16)24-17(18(28)21(26)30)20(29)23-13-14-6-8-15(22)9-7-14/h6-9,16,28H,2-5,10-13H2,1H3,(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25350 (N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imid...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cnc[nH]1 Show InChI InChI=1S/C20H21FN6O4/c1-20(2,26-16(29)13-9-22-10-24-13)19-25-14(15(28)18(31)27(19)3)17(30)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,28H,8H2,1-3H3,(H,22,24)(H,23,30)(H,26,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22679 (Bicyclic pyrimidinone, 13b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(C)=O Show InChI InChI=1S/C19H21FN4O4/c1-11(25)23(2)14-4-3-9-24-17(14)22-15(16(26)19(24)28)18(27)21-10-12-5-7-13(20)8-6-12/h5-8,14,26H,3-4,9-10H2,1-2H3,(H,21,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22687 (Bicyclic pyrimidinone, 18b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)CS(C)(=O)=O Show InChI InChI=1S/C20H23FN4O6S/c1-24(15(26)11-32(2,30)31)14-4-3-9-25-18(14)23-16(17(27)20(25)29)19(28)22-10-12-5-7-13(21)8-6-12/h5-8,14,27H,3-4,9-11H2,1-2H3,(H,22,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22689 (Bicyclic pyrimidinone, 19b | N-[(4-fluorophenyl)me...) Show SMILES CS(=O)(=O)CC(=O)NC1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C19H21FN4O6S/c1-31(29,30)10-14(25)22-13-3-2-8-24-17(13)23-15(16(26)19(24)28)18(27)21-9-11-4-6-12(20)7-5-11/h4-7,13,26H,2-3,8-10H2,1H3,(H,21,27)(H,22,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22692 (Bicyclic pyrimidinone, 21b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)c1c(C)nn(C)c1C Show InChI InChI=1S/C23H27FN6O5S/c1-13-20(14(2)28(3)27-13)36(34,35)29(4)17-6-5-11-30-21(17)26-18(19(31)23(30)33)22(32)25-12-15-7-9-16(24)10-8-15/h7-10,17,31H,5-6,11-12H2,1-4H3,(H,25,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22695 ((9R)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fl...) Show SMILES CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r| Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22700 (Bicyclic pyrimidinone, 24b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCCC1 Show InChI InChI=1S/C21H26FN5O5S/c1-25(33(31,32)26-10-2-3-11-26)16-5-4-12-27-19(16)24-17(18(28)21(27)30)20(29)23-13-14-6-8-15(22)9-7-14/h6-9,16,28H,2-5,10-13H2,1H3,(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22703 (Bicyclic pyrimidinone, 27b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCN(C)CC1 Show InChI InChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22705 ((9S)-N-[(4-fluorophenyl)methyl]-3-hydroxy-9-{methy...) Show SMILES CN([C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCN(C)CC1 |r| Show InChI InChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)/t17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22707 (Bicyclic pyrimidinone, 28b | N-(2-{[(4-fluoropheny...) Show SMILES CN(C)C(=O)C(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C21H24FN5O5/c1-25(2)20(31)21(32)26(3)14-5-4-10-27-17(14)24-15(16(28)19(27)30)18(29)23-11-12-6-8-13(22)9-7-12/h6-9,14,28H,4-5,10-11H2,1-3H3,(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25331 (2-(2-acetamidopropan-2-yl)-N-[(4-fluorophenyl)meth...) Show SMILES CC(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C18H21FN4O4/c1-10(24)22-18(2,3)17-21-13(14(25)16(27)23(17)4)15(26)20-9-11-5-7-12(19)8-6-11/h5-8,25H,9H2,1-4H3,(H,20,26)(H,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25347 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1ncccn1 Show InChI InChI=1S/C21H21FN6O4/c1-21(2,27-18(31)16-23-9-4-10-24-16)20-26-14(15(29)19(32)28(20)3)17(30)25-11-12-5-7-13(22)8-6-12/h4-10,29H,11H2,1-3H3,(H,25,30)(H,27,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25348 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cnco1 Show InChI InChI=1S/C20H20FN5O5/c1-20(2,25-16(28)13-9-22-10-31-13)19-24-14(15(27)18(30)26(19)3)17(29)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,27H,8H2,1-3H3,(H,23,29)(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair

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