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Compile Data Set for Download or QSAR

Found 114 hits with Last Name = 'falk' and Initial = 'p'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461540
PNG
(CHEMBL4226033)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(O)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H50N6O10S/c1-9-21-18-37(21,33(48)42-54(50,51)24-11-12-24)41-29(44)26-17-23(53-30-25-13-10-22(52-8)16-20(25)14-15-38-30)19-43(26)31(45)27(35(2,3)4)39-34(49)40-28(32(46)47)36(5,6)7/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,48)(H,46,47)(H2,39,40,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461545
PNG
(CHEMBL4226876)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C41H58N6O10S/c1-12-24-21-41(24,36(51)46-58(53,54)27-14-15-27)45-32(48)29-20-26(56-33-28-16-13-25(55-11)19-23(28)17-18-42-33)22-47(29)34(49)30(38(2,3)4)43-37(52)44-31(39(5,6)7)35(50)57-40(8,9)10/h12-13,16-19,24,26-27,29-31H,1,14-15,20-22H2,2-11H3,(H,45,48)(H,46,51)(H2,43,44,52)/t24-,26-,29+,30-,31-,41-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.190n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461549
PNG
(CHEMBL4225009)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)NCc3ccccc3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C44H57N7O9S/c1-9-28-23-44(28,40(55)50-61(57,58)31-16-17-31)49-36(52)33-22-30(60-38-32-18-15-29(59-8)21-27(32)19-20-45-38)25-51(33)39(54)35(43(5,6)7)48-41(56)47-34(42(2,3)4)37(53)46-24-26-13-11-10-12-14-26/h9-15,18-21,28,30-31,33-35H,1,16-17,22-25H2,2-8H3,(H,46,53)(H,49,52)(H,50,55)(H2,47,48,56)/t28-,30-,33+,34-,35-,44-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.210n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461552
PNG
(CHEMBL4228791)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H52N6O8S/c1-10-23-19-37(23,33(46)42-52(48,49)26-12-13-26)41-30(44)28-18-25(51-31-27-14-11-24(50-9)17-22(27)15-16-38-31)20-43(28)32(45)29(36(6,7)8)40-34(47)39-21(2)35(3,4)5/h10-11,14-17,21,23,25-26,28-29H,1,12-13,18-20H2,2-9H3,(H,41,44)(H,42,46)(H2,39,40,47)/t21-,23-,25-,28+,29-,37-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.220n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461537
PNG
(CHEMBL4228440)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H51N7O9S/c1-9-21-18-37(21,33(48)43-54(50,51)24-11-12-24)42-30(46)26-17-23(53-31-25-13-10-22(52-8)16-20(25)14-15-39-31)19-44(26)32(47)28(36(5,6)7)41-34(49)40-27(29(38)45)35(2,3)4/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H2,38,45)(H,42,46)(H,43,48)(H2,40,41,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.240n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461556
PNG
(CHEMBL4225149)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N3CCN(CC3)c3ncccn3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C45H60N10O9S/c1-9-28-25-45(28,40(59)52-65(61,62)31-12-13-31)51-36(56)33-24-30(64-37-32-14-11-29(63-8)23-27(32)15-18-46-37)26-55(33)39(58)35(44(5,6)7)50-42(60)49-34(43(2,3)4)38(57)53-19-21-54(22-20-53)41-47-16-10-17-48-41/h9-11,14-18,23,28,30-31,33-35H,1,12-13,19-22,24-26H2,2-8H3,(H,51,56)(H,52,59)(H2,49,50,60)/t28-,30-,33+,34-,35-,45-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.270n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461547
PNG
(CHEMBL4225051)
Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H54N6O9S/c1-10-23-19-38(23,34(47)43-54(49,50)26-12-13-26)42-31(45)28-18-25(53-32-27-14-11-24(52-9)17-22(27)15-16-39-32)20-44(28)33(46)30(37(5,6)7)41-35(48)40-29(21-51-8)36(2,3)4/h10-11,14-17,23,25-26,28-30H,1,12-13,18-21H2,2-9H3,(H,42,45)(H,43,47)(H2,40,41,48)/t23-,25-,28+,29-,30-,38-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461555
PNG
(CHEMBL4225768)
Show SMILES COC(=O)[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O10S/c1-10-22-19-38(22,34(48)43-55(50,51)25-12-13-25)42-30(45)27-18-24(54-31-26-14-11-23(52-8)17-21(26)15-16-39-31)20-44(27)32(46)28(36(2,3)4)40-35(49)41-29(33(47)53-9)37(5,6)7/h10-11,14-17,22,24-25,27-29H,1,12-13,18-20H2,2-9H3,(H,42,45)(H,43,48)(H2,40,41,49)/t22-,24-,27+,28-,29-,38-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.340n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461554
PNG
(CHEMBL4225514)
Show SMILES CC[C@H](C)[C@@H](COC)NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C |r|
Show InChI InChI=1S/C38H54N6O9S/c1-9-22(3)29(21-51-7)40-36(48)41-31(37(4,5)6)34(46)44-20-26(53-33-28-14-11-25(52-8)17-23(28)15-16-39-33)18-30(44)32(45)42-38(19-24(38)10-2)35(47)43-54(49,50)27-12-13-27/h10-11,14-17,22,24,26-27,29-31H,2,9,12-13,18-21H2,1,3-8H3,(H,42,45)(H,43,47)(H2,40,41,48)/t22-,24+,26+,29+,30-,31+,38+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461539
PNG
(CHEMBL4229110)
Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C37H52N6O9S/c1-9-23-18-37(23,34(46)42-53(48,49)26-11-12-26)41-31(44)29-17-25(52-32-27-13-10-24(51-8)16-22(27)14-15-38-32)19-43(29)33(45)30(36(4,5)6)40-35(47)39-28(20-50-7)21(2)3/h9-10,13-16,21,23,25-26,28-30H,1,11-12,17-20H2,2-8H3,(H,41,44)(H,42,46)(H2,39,40,47)/t23-,25-,28-,29+,30-,37-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 0.440n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461551
PNG
(CHEMBL4229052)
Show SMILES COC(=O)[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28+,29-,37-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.460n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461542
PNG
(CHEMBL4224705)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C35H48N6O8S/c1-9-21-18-35(21,31(44)40-50(46,47)24-11-12-24)38-28(42)26-17-23(49-29-25-13-10-22(48-8)16-20(25)14-15-36-29)19-41(26)30(43)27(33(2,3)4)37-32(45)39-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,38,42)(H,40,44)(H2,37,39,45)/t21-,23-,26+,27-,35-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461541
PNG
(CHEMBL4225301)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@@H](C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H52N6O8S/c1-10-23-19-37(23,33(46)42-52(48,49)26-12-13-26)41-30(44)28-18-25(51-31-27-14-11-24(50-9)17-22(27)15-16-38-31)20-43(28)32(45)29(36(6,7)8)40-34(47)39-21(2)35(3,4)5/h10-11,14-17,21,23,25-26,28-29H,1,12-13,18-20H2,2-9H3,(H,41,44)(H,42,46)(H2,39,40,47)/t21-,23+,25+,28-,29+,37+/m0/s1
PDB

UniProtKB/TrEMBL

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Article
PubMed
n/an/a 0.820n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461564
PNG
(CHEMBL4228533)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@@H]3C(=O)OCC3(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H48N6O10S/c1-8-21-17-37(21,33(47)42-54(49,50)24-10-11-24)41-29(44)26-16-23(53-30-25-12-9-22(51-7)15-20(25)13-14-38-30)18-43(26)31(45)27(35(2,3)4)39-34(48)40-28-32(46)52-19-36(28,5)6/h8-9,12-15,21,23-24,26-28H,1,10-11,16-19H2,2-7H3,(H,41,44)(H,42,47)(H2,39,40,48)/t21-,23-,26+,27-,28-,37-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287622
PNG
(CHEMBL4160876)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287594
PNG
(Asunaprevir | BMS 650032 | BMS-650032)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287594
PNG
(Asunaprevir | BMS 650032 | BMS-650032)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461562
PNG
(CHEMBL4227396)
Show SMILES COC[C@H](CC(C)C)NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C |r|
Show InChI InChI=1S/C38H54N6O9S/c1-9-24-19-38(24,35(47)43-54(49,50)28-11-12-28)42-32(45)30-18-27(53-33-29-13-10-26(52-8)17-23(29)14-15-39-33)20-44(30)34(46)31(37(4,5)6)41-36(48)40-25(21-51-7)16-22(2)3/h9-10,13-15,17,22,24-25,27-28,30-31H,1,11-12,16,18-21H2,2-8H3,(H,42,45)(H,43,47)(H2,40,41,48)/t24-,25+,27-,30+,31-,38-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461565
PNG
(CHEMBL4228402)
Show SMILES COC(=O)[C@H](C(C)C)N(C)C(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O10S/c1-10-23-19-38(23,35(48)42-55(50,51)26-12-13-26)41-31(45)28-18-25(54-32-27-14-11-24(52-8)17-22(27)15-16-39-32)20-44(28)33(46)30(37(4,5)6)40-36(49)43(7)29(21(2)3)34(47)53-9/h10-11,14-17,21,23,25-26,28-30H,1,12-13,18-20H2,2-9H3,(H,40,49)(H,41,45)(H,42,48)/t23-,25-,28+,29+,30-,38-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461550
PNG
(CHEMBL2403888)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461553
PNG
(CHEMBL4228282)
Show SMILES CC[C@@H](COC)NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C |r|
Show InChI InChI=1S/C36H50N6O9S/c1-8-22-18-36(22,33(45)41-52(47,48)26-11-12-26)40-30(43)28-17-25(51-31-27-13-10-24(50-7)16-21(27)14-15-37-31)19-42(28)32(44)29(35(3,4)5)39-34(46)38-23(9-2)20-49-6/h8,10,13-16,22-23,25-26,28-29H,1,9,11-12,17-20H2,2-7H3,(H,40,43)(H,41,45)(H2,38,39,46)/t22-,23+,25-,28+,29-,36-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461543
PNG
(CHEMBL4229158)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H54N6O8S/c1-10-26-23-42(26,38(51)46-57(53,54)29-17-18-29)45-36(49)33-21-28(24-48(33)37(50)35(40(2,3)4)44-39(52)47(8)41(5,6)7)56-34-22-31(25-14-12-11-13-15-25)43-32-20-27(55-9)16-19-30(32)34/h10-16,19-20,22,26,28-29,33,35H,1,17-18,21,23-24H2,2-9H3,(H,44,52)(H,45,49)(H,46,51)/t26-,28-,33+,35-,42-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461538
PNG
(CHEMBL4227401)
Show SMILES COC[C@H](C)NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C |r|
Show InChI InChI=1S/C35H48N6O9S/c1-8-22-17-35(22,32(44)40-51(46,47)25-10-11-25)39-29(42)27-16-24(50-30-26-12-9-23(49-7)15-21(26)13-14-36-30)18-41(27)31(43)28(34(3,4)5)38-33(45)37-20(2)19-48-6/h8-9,12-15,20,22,24-25,27-28H,1,10-11,16-19H2,2-7H3,(H,39,42)(H,40,44)(H2,37,38,45)/t20-,22+,24+,27-,28+,35+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461535
PNG
(CHEMBL4226548)
Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H50N6O9S/c1-7-26-21-40(26,37(49)45-56(51,52)29-14-15-29)44-34(47)32-20-28(55-35-30-16-13-27(54-6)19-25(30)17-18-41-35)22-46(32)36(48)33(39(2,3)4)43-38(50)42-31(23-53-5)24-11-9-8-10-12-24/h7-13,16-19,26,28-29,31-33H,1,14-15,20-23H2,2-6H3,(H,44,47)(H,45,49)(H2,42,43,50)/t26-,28-,31-,32+,33-,40-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461546
PNG
(CHEMBL4225716)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)NC(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(nc2cc(OC)ccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C42H54N6O8S/c1-9-25(3)36(47(7)40(52)45-41(4,5)6)38(50)48-24-29(21-34(48)37(49)44-42(23-27(42)10-2)39(51)46-57(53,54)30-17-18-30)56-35-22-32(26-14-12-11-13-15-26)43-33-20-28(55-8)16-19-31(33)35/h10-16,19-20,22,25,27,29-30,34,36H,2,9,17-18,21,23-24H2,1,3-8H3,(H,44,49)(H,45,52)(H,46,51)/t25-,27+,29+,34-,36-,42+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461558
PNG
(CHEMBL4227183)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461536
PNG
(CHEMBL4225561)
Show SMILES COC(=O)[C@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28-,29-,37-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461557
PNG
(CHEMBL414993)
Show SMILES [H][C@]1(C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1cc(nc2cc(OC)ccc12)-c1ccccc1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C41H51N5O9S/c1-9-25-22-41(25,37(49)45-56(51,52)28-16-17-28)44-35(47)32-20-27(23-46(32)36(48)34(39(2,3)4)43-38(50)55-40(5,6)7)54-33-21-30(24-13-11-10-12-14-24)42-31-19-26(53-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,43,50)(H,44,47)(H,45,49)/t25-,27-,32+,34-,41-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461548
PNG
(CHEMBL4224849)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C41H52N6O8S/c1-9-25-22-41(25,37(50)46-56(52,53)28-16-17-28)44-35(48)32-20-27(23-47(32)36(49)34(39(2,3)4)43-38(51)45-40(5,6)7)55-33-21-30(24-13-11-10-12-14-24)42-31-19-26(54-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,44,48)(H,46,50)(H2,43,45,51)/t25-,27-,32+,34-,41-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461534
PNG
(CHEMBL4226979)
Show SMILES COC[C@H](Cc1ccccc1)NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C |r|
Show InChI InChI=1S/C41H52N6O9S/c1-7-27-22-41(27,38(50)46-57(52,53)31-14-15-31)45-35(48)33-21-30(56-36-32-16-13-29(55-6)20-26(32)17-18-42-36)23-47(33)37(49)34(40(2,3)4)44-39(51)43-28(24-54-5)19-25-11-9-8-10-12-25/h7-13,16-18,20,27-28,30-31,33-34H,1,14-15,19,21-24H2,2-6H3,(H,45,48)(H,46,50)(H2,43,44,51)/t27-,28+,30-,33+,34-,41-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287595
PNG
(CHEMBL3921126)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C35H48ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h10,13-14,17,19,21-22,25,27H,9,11-12,15-16,18H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287648
PNG
(CHEMBL3895075)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C36H48ClN5O9S/c1-34(2,3)28(39-33(46)51-35(4,5)6)31(44)42-18-21(50-30-24-14-20(37)10-13-23(24)27(49-7)17-38-30)15-26(42)29(43)40-36(16-25(36)19-8-9-19)32(45)41-52(47,48)22-11-12-22/h10,13-14,17,19,21-22,25-26,28H,8-9,11-12,15-16,18H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t21-,25+,26+,28-,36-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461548
PNG
(CHEMBL4224849)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C41H52N6O8S/c1-9-25-22-41(25,37(50)46-56(52,53)28-16-17-28)44-35(48)32-20-27(23-47(32)36(49)34(39(2,3)4)43-38(51)45-40(5,6)7)55-33-21-30(24-13-11-10-12-14-24)42-31-19-26(54-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,44,48)(H,46,50)(H2,43,45,51)/t25-,27-,32+,34-,41-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461548
PNG
(CHEMBL4224849)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C41H52N6O8S/c1-9-25-22-41(25,37(50)46-56(52,53)28-16-17-28)44-35(48)32-20-27(23-47(32)36(49)34(39(2,3)4)43-38(51)45-40(5,6)7)55-33-21-30(24-13-11-10-12-14-24)42-31-19-26(54-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,44,48)(H,46,50)(H2,43,45,51)/t25-,27-,32+,34-,41-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461558
PNG
(CHEMBL4227183)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461543
PNG
(CHEMBL4229158)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H54N6O8S/c1-10-26-23-42(26,38(51)46-57(53,54)29-17-18-29)45-36(49)33-21-28(24-48(33)37(50)35(40(2,3)4)44-39(52)47(8)41(5,6)7)56-34-22-31(25-14-12-11-13-15-25)43-32-20-27(55-9)16-19-30(32)34/h10-16,19-20,22,26,28-29,33,35H,1,17-18,21,23-24H2,2-9H3,(H,44,52)(H,45,49)(H,46,51)/t26-,28-,33+,35-,42-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461540
PNG
(CHEMBL4226033)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(O)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H50N6O10S/c1-9-21-18-37(21,33(48)42-54(50,51)24-11-12-24)41-29(44)26-17-23(53-30-25-13-10-22(52-8)16-20(25)14-15-38-30)19-43(26)31(45)27(35(2,3)4)39-34(49)40-28(32(46)47)36(5,6)7/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,48)(H,46,47)(H2,39,40,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461563
PNG
(CHEMBL4228080)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C36H50N6O8S/c1-10-22-19-36(22,32(45)40-51(47,48)25-12-13-25)39-29(43)27-18-24(50-30-26-14-11-23(49-9)17-21(26)15-16-37-30)20-42(27)31(44)28(34(2,3)4)38-33(46)41(8)35(5,6)7/h10-11,14-17,22,24-25,27-28H,1,12-13,18-20H2,2-9H3,(H,38,46)(H,39,43)(H,40,45)/t22-,24-,27+,28-,36-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461561
PNG
(CHEMBL4225245)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](OC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H51N5O9S/c1-6-26-23-42(26,39(50)46-57(52,53)30-17-18-30)45-37(48)34-21-29(24-47(34)38(49)36(41(2,3)4)56-40(51)43-27-14-10-11-15-27)55-35-22-32(25-12-8-7-9-13-25)44-33-20-28(54-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,43,51)(H,45,48)(H,46,50)/t26-,29-,34+,36-,42-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461540
PNG
(CHEMBL4226033)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(O)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H50N6O10S/c1-9-21-18-37(21,33(48)42-54(50,51)24-11-12-24)41-29(44)26-17-23(53-30-25-13-10-22(52-8)16-20(25)14-15-38-30)19-43(26)31(45)27(35(2,3)4)39-34(49)40-28(32(46)47)36(5,6)7/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,48)(H,46,47)(H2,39,40,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461566
PNG
(CHEMBL4228457)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](OC(=O)NC(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C40H49N5O9S/c1-8-25-21-40(25,37(48)44-55(50,51)28-15-16-28)43-35(46)32-19-27(22-45(32)36(47)34(39(4,5)6)54-38(49)41-23(2)3)53-33-20-30(24-12-10-9-11-13-24)42-31-18-26(52-7)14-17-29(31)33/h8-14,17-18,20,23,25,27-28,32,34H,1,15-16,19,21-22H2,2-7H3,(H,41,49)(H,43,46)(H,44,48)/t25-,27-,32+,34-,40-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287621
PNG
(CHEMBL4171493)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@]2(C[C@@H]2C(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22-,23+,25-,34+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461560
PNG
(CHEMBL4228717)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](OC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C41H51N5O9S/c1-9-25-22-41(25,37(49)45-56(51,52)28-16-17-28)43-35(47)32-20-27(23-46(32)36(48)34(39(2,3)4)55-38(50)44-40(5,6)7)54-33-21-30(24-13-11-10-12-14-24)42-31-19-26(53-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,43,47)(H,44,50)(H,45,49)/t25-,27-,32+,34-,41-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287586
PNG
(CHEMBL4176000)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H46ClN5O9S/c1-18-15-34(18,30(43)39-50(45,46)21-10-11-21)38-27(41)24-14-20(48-28-23-13-19(35)9-12-22(23)25(47-8)16-36-28)17-40(24)29(42)26(32(2,3)4)37-31(44)49-33(5,6)7/h9,12-13,16,18,20-21,24,26H,10-11,14-15,17H2,1-8H3,(H,37,44)(H,38,41)(H,39,43)/t18-,20-,24+,26-,34-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461537
PNG
(CHEMBL4228440)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H51N7O9S/c1-9-21-18-37(21,33(48)43-54(50,51)24-11-12-24)42-30(46)26-17-23(53-31-25-13-10-22(52-8)16-20(25)14-15-39-31)19-44(26)32(47)28(36(5,6)7)41-34(49)40-27(29(38)45)35(2,3)4/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H2,38,45)(H,42,46)(H,43,48)(H2,40,41,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461547
PNG
(CHEMBL4225051)
Show SMILES COC[C@@H](NC(=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)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H54N6O9S/c1-10-23-19-38(23,34(47)43-54(49,50)26-12-13-26)42-31(45)28-18-25(53-32-27-14-11-24(52-9)17-22(27)15-16-39-32)20-44(28)33(46)30(37(5,6)7)41-35(48)40-29(21-51-8)36(2,3)4/h10-11,14-17,23,25-26,28-30H,1,12-13,18-21H2,2-9H3,(H,42,45)(H,43,47)(H2,40,41,48)/t23-,25-,28+,29-,30-,38-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287588
PNG
(CHEMBL4177477)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2CC(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C35H46ClF2N5O9S/c1-33(2,3)27(40-32(47)52-34(4,5)6)30(45)43-17-20(51-29-23-13-19(36)8-11-22(23)25(50-7)16-39-29)14-24(43)28(44)41-35(15-18(35)12-26(37)38)31(46)42-53(48,49)21-9-10-21/h8,11,13,16,18,20-21,24,26-27H,9-10,12,14-15,17H2,1-7H3,(H,40,47)(H,41,44)(H,42,46)/t18-,20-,24+,27-,35-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461549
PNG
(CHEMBL4225009)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)NCc3ccccc3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C44H57N7O9S/c1-9-28-23-44(28,40(55)50-61(57,58)31-16-17-31)49-36(52)33-22-30(60-38-32-18-15-29(59-8)21-27(32)19-20-45-38)25-51(33)39(54)35(43(5,6)7)48-41(56)47-34(42(2,3)4)37(53)46-24-26-13-11-10-12-14-26/h9-15,18-21,28,30-31,33-35H,1,16-17,22-25H2,2-8H3,(H,46,53)(H,49,52)(H,50,55)(H2,47,48,56)/t28-,30-,33+,34-,35-,44-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461558
PNG
(CHEMBL4227183)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461537
PNG
(CHEMBL4228440)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H51N7O9S/c1-9-21-18-37(21,33(48)43-54(50,51)24-11-12-24)42-30(46)26-17-23(53-31-25-13-10-22(52-8)16-20(25)14-15-39-31)19-44(26)32(47)28(36(5,6)7)41-34(49)40-27(29(38)45)35(2,3)4/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H2,38,45)(H,42,46)(H,43,48)(H2,40,41,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
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