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Compile Data Set for Download or QSAR

Found 3539 hits Enz. Inhib. hit(s) with Target = 'NS3'   
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


(Hepatitis C Virus)		BDBM50495931
PNG
(CHEMBL3348818)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:52.51|
Show InChI InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29-,30-,31+,32+,33-,37+,38-,40-,48-/m1/s1
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UniProtKB/TrEMBL

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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495935
PNG
(CHEMBL3120475)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCNCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C46H62N6O9S/c1-3-30-26-46(30,43(55)51-62(57,58)45(2)20-21-45)50-40(53)36-25-32-27-52(36)42(54)38(28-12-6-4-7-13-28)49-44(56)61-37-24-29(37)14-8-5-9-16-34-39(59-31-18-22-47-23-19-31)33-15-10-11-17-35(33)48-41(34)60-32/h3,10-11,15,17,28-32,36-38,47H,1,4-9,12-14,16,18-27H2,2H3,(H,49,56)(H,50,53)(H,51,55)/t29-,30-,32-,36+,37-,38+,46-/m1/s1
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UniProtKB/TrEMBL

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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495927
PNG
(CHEMBL3348817)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CCOC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:51.52|
Show InChI InChI=1S/C49H68N6O10S/c1-7-30-27-49(30,45(58)53-66(60,61)48(5)19-20-48)52-42(56)38-26-34-28-55(38)44(57)41(47(2,3)4)51-46(59)65-39-23-29(39)13-9-8-10-15-36-40(35-14-11-12-16-37(35)50-43(36)64-34)63-33-24-31-17-18-32(25-33)54(31)21-22-62-6/h7,11-12,14,16,29-34,38-39,41H,1,8-10,13,15,17-28H2,2-6H3,(H,51,59)(H,52,56)(H,53,58)/t29-,30-,31-,32+,33+,34-,38+,39-,41-,49-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495928
PNG
(CHEMBL3349199)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C48H64N6O9S/c1-3-30-26-48(30,45(57)53-64(59,60)47(2)20-21-47)52-42(55)38-25-34-27-54(38)44(56)40(28-12-6-4-7-13-28)51-46(58)63-39-22-29(39)14-8-5-9-16-36-41(61-33-23-31-18-19-32(24-33)49-31)35-15-10-11-17-37(35)50-43(36)62-34/h3,10-11,15,17,28-34,38-40,49H,1,4-9,12-14,16,18-27H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t29-,30-,31-,32+,33+,34-,38+,39-,40+,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495924
PNG
(CHEMBL3120477)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CC4CC4)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C50H68N6O9S/c1-3-34-28-50(34,47(59)54-66(61,62)49(2)22-23-49)53-44(57)40-27-36-30-56(40)46(58)42(32-12-6-4-7-13-32)52-48(60)65-41-26-33(41)14-8-5-9-16-38-43(37-15-10-11-17-39(37)51-45(38)64-36)63-35-20-24-55(25-21-35)29-31-18-19-31/h3,10-11,15,17,31-36,40-42H,1,4-9,12-14,16,18-30H2,2H3,(H,52,60)(H,53,57)(H,54,59)/t33-,34-,36-,40+,41-,42+,50-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495931
PNG
(CHEMBL3348818)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:52.51|
Show InChI InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29-,30-,31+,32+,33-,37+,38-,40-,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495936
PNG
(CHEMBL3120492)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCN(C)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C49H69N7O9S/c1-4-34-30-49(34,46(59)53-66(61,62)48(2)20-21-48)52-43(57)39-29-35-31-56(39)45(58)41(32-14-7-5-8-15-32)51-47(60)65-40-28-33(40)16-9-6-10-18-37-42(36-17-11-12-19-38(36)50-44(37)64-35)63-27-13-22-55-25-23-54(3)24-26-55/h4,11-12,17,19,32-35,39-41H,1,5-10,13-16,18,20-31H2,2-3H3,(H,51,60)(H,52,57)(H,53,59)/t33-,34-,35-,39+,40-,41+,49-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495943
PNG
(CHEMBL3349202)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CCOC)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C51H70N6O10S/c1-4-33-29-51(33,48(60)55-68(62,63)50(2)21-22-50)54-45(58)41-28-37-30-57(41)47(59)43(31-13-7-5-8-14-31)53-49(61)67-42-25-32(42)15-9-6-10-17-39-44(38-16-11-12-18-40(38)52-46(39)66-37)65-36-26-34-19-20-35(27-36)56(34)23-24-64-3/h4,11-12,16,18,31-37,41-43H,1,5-10,13-15,17,19-30H2,2-3H3,(H,53,61)(H,54,58)(H,55,60)/t32-,33-,34-,35+,36+,37-,41+,42-,43+,51-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495928
PNG
(CHEMBL3349199)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C48H64N6O9S/c1-3-30-26-48(30,45(57)53-64(59,60)47(2)20-21-47)52-42(55)38-25-34-27-54(38)44(56)40(28-12-6-4-7-13-28)51-46(58)63-39-22-29(39)14-8-5-9-16-36-41(61-33-23-31-18-19-32(24-33)49-31)35-15-10-11-17-37(35)50-43(36)62-34/h3,10-11,15,17,28-34,38-40,49H,1,4-9,12-14,16,18-27H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t29-,30-,31-,32+,33+,34-,38+,39-,40+,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495927
PNG
(CHEMBL3348817)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CCOC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:51.52|
Show InChI InChI=1S/C49H68N6O10S/c1-7-30-27-49(30,45(58)53-66(60,61)48(5)19-20-48)52-42(56)38-26-34-28-55(38)44(57)41(47(2,3)4)51-46(59)65-39-23-29(39)13-9-8-10-15-36-40(35-14-11-12-16-37(35)50-43(36)64-34)63-33-24-31-17-18-32(25-33)54(31)21-22-62-6/h7,11-12,14,16,29-34,38-39,41H,1,8-10,13,15,17-28H2,2-6H3,(H,51,59)(H,52,56)(H,53,58)/t29-,30-,31-,32+,33+,34-,38+,39-,41-,49-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495929
PNG
(CHEMBL3120493)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(C)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C47H64N6O9S/c1-4-31-27-47(31,44(56)51-63(58,59)46(2)21-22-46)50-41(54)37-26-33-28-53(37)43(55)39(29-13-7-5-8-14-29)49-45(57)62-38-25-30(38)15-9-6-10-17-35-40(60-32-19-23-52(3)24-20-32)34-16-11-12-18-36(34)48-42(35)61-33/h4,11-12,16,18,29-33,37-39H,1,5-10,13-15,17,19-28H2,2-3H3,(H,49,57)(H,50,54)(H,51,56)/t30-,31-,33-,37+,38-,39+,47-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50485492
PNG
(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
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UniProtKB/TrEMBL

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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C Virus)		BDBM50495928
PNG
(CHEMBL3349199)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C48H64N6O9S/c1-3-30-26-48(30,45(57)53-64(59,60)47(2)20-21-47)52-42(55)38-25-34-27-54(38)44(56)40(28-12-6-4-7-13-28)51-46(58)63-39-22-29(39)14-8-5-9-16-36-41(61-33-23-31-18-19-32(24-33)49-31)35-15-10-11-17-37(35)50-43(36)62-34/h3,10-11,15,17,28-34,38-40,49H,1,4-9,12-14,16,18-27H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t29-,30-,31-,32+,33+,34-,38+,39-,40+,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495935
PNG
(CHEMBL3120475)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCNCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C46H62N6O9S/c1-3-30-26-46(30,43(55)51-62(57,58)45(2)20-21-45)50-40(53)36-25-32-27-52(36)42(54)38(28-12-6-4-7-13-28)49-44(56)61-37-24-29(37)14-8-5-9-16-34-39(59-31-18-22-47-23-19-31)33-15-10-11-17-35(33)48-41(34)60-32/h3,10-11,15,17,28-32,36-38,47H,1,4-9,12-14,16,18-27H2,2H3,(H,49,56)(H,50,53)(H,51,55)/t29-,30-,32-,36+,37-,38+,46-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495941
PNG
(CHEMBL3349203)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4C)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C49H66N6O9S/c1-4-31-27-49(31,46(58)53-65(60,61)48(2)21-22-48)52-43(56)39-26-35-28-55(39)45(57)41(29-13-7-5-8-14-29)51-47(59)64-40-23-30(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)63-35)62-34-24-32-19-20-33(25-34)54(32)3/h4,11-12,16,18,29-35,39-41H,1,5-10,13-15,17,19-28H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t30-,31-,32-,33+,34+,35-,39+,40-,41+,49-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495942
PNG
(CHEMBL3120488)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCNC3CCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H66N6O9S/c1-3-32-28-48(32,45(57)53-64(59,60)47(2)22-23-47)52-42(55)38-27-34-29-54(38)44(56)40(30-14-6-4-7-15-30)51-46(58)63-39-26-31(39)16-8-5-9-20-36-41(61-25-13-24-49-33-17-12-18-33)35-19-10-11-21-37(35)50-43(36)62-34/h3,10-11,19,21,30-34,38-40,49H,1,4-9,12-18,20,22-29H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495924
PNG
(CHEMBL3120477)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CC4CC4)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C50H68N6O9S/c1-3-34-28-50(34,47(59)54-66(61,62)49(2)22-23-49)53-44(57)40-27-36-30-56(40)46(58)42(32-12-6-4-7-13-32)52-48(60)65-41-26-33(41)14-8-5-9-16-38-43(37-15-10-11-17-39(37)51-45(38)64-36)63-35-20-24-55(25-21-35)29-31-18-19-31/h3,10-11,15,17,31-36,40-42H,1,4-9,12-14,16,18-30H2,2H3,(H,52,60)(H,53,57)(H,54,59)/t33-,34-,36-,40+,41-,42+,50-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495934
PNG
(CHEMBL3120476)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CC)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H66N6O9S/c1-4-32-28-48(32,45(57)52-64(59,60)47(3)22-23-47)51-42(55)38-27-34-29-54(38)44(56)40(30-14-8-6-9-15-30)50-46(58)63-39-26-31(39)16-10-7-11-18-36-41(61-33-20-24-53(5-2)25-21-33)35-17-12-13-19-37(35)49-43(36)62-34/h4,12-13,17,19,30-34,38-40H,1,5-11,14-16,18,20-29H2,2-3H3,(H,50,58)(H,51,55)(H,52,57)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495932
PNG
(CHEMBL3349201)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@H]3C[C@]4([H])CC[C@]([H])(C3)N4CC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:52.51|
Show InChI InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29-,30-,31+,32-,33-,37+,38-,40-,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495928
PNG
(CHEMBL3349199)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C48H64N6O9S/c1-3-30-26-48(30,45(57)53-64(59,60)47(2)20-21-47)52-42(55)38-25-34-27-54(38)44(56)40(28-12-6-4-7-13-28)51-46(58)63-39-22-29(39)14-8-5-9-16-36-41(61-33-23-31-18-19-32(24-33)49-31)35-15-10-11-17-37(35)50-43(36)62-34/h3,10-11,15,17,28-34,38-40,49H,1,4-9,12-14,16,18-27H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t29-,30-,31-,32+,33+,34-,38+,39-,40+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495926
PNG
(CHEMBL3120482)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CCF)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H65FN6O9S/c1-3-32-28-48(32,45(58)53-65(60,61)47(2)20-21-47)52-42(56)38-27-34-29-55(38)44(57)40(30-12-6-4-7-13-30)51-46(59)64-39-26-31(39)14-8-5-9-16-36-41(62-33-18-23-54(24-19-33)25-22-49)35-15-10-11-17-37(35)50-43(36)63-34/h3,10-11,15,17,30-34,38-40H,1,4-9,12-14,16,18-29H2,2H3,(H,51,59)(H,52,56)(H,53,58)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50485492
PNG
(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
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C Virus)		BDBM50495945
PNG
(CHEMBL3120479)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CCOC(F)(F)F)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C49H65F3N6O10S/c1-3-32-28-48(32,45(61)56-69(63,64)47(2)20-21-47)55-42(59)38-27-34-29-58(38)44(60)40(30-12-6-4-7-13-30)54-46(62)68-39-26-31(39)14-8-5-9-16-36-41(35-15-10-11-17-37(35)53-43(36)67-34)66-33-18-22-57(23-19-33)24-25-65-49(50,51)52/h3,10-11,15,17,30-34,38-40H,1,4-9,12-14,16,18-29H2,2H3,(H,54,62)(H,55,59)(H,56,61)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495925
PNG
(CHEMBL3120478)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CCOC)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C49H68N6O10S/c1-4-33-29-49(33,46(58)53-66(60,61)48(2)21-22-48)52-43(56)39-28-35-30-55(39)45(57)41(31-13-7-5-8-14-31)51-47(59)65-40-27-32(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)64-35)63-34-19-23-54(24-20-34)25-26-62-3/h4,11-12,16,18,31-35,39-41H,1,5-10,13-15,17,19-30H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t32-,33-,35-,39+,40-,41+,49-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495938
PNG
(CHEMBL3120489)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CC(F)C3)c1CCCCC2 |r|
Show InChI InChI=1S/C47H63FN6O9S/c1-3-31-25-47(31,44(57)52-64(59,60)46(2)19-20-46)51-41(55)37-24-33-28-54(37)43(56)39(29-13-6-4-7-14-29)50-45(58)63-38-23-30(38)15-8-5-9-17-35-40(61-22-12-21-53-26-32(48)27-53)34-16-10-11-18-36(34)49-42(35)62-33/h3,10-11,16,18,29-33,37-39H,1,4-9,12-15,17,19-28H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t30-,31-,33-,37+,38-,39+,47-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495925
PNG
(CHEMBL3120478)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CCOC)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C49H68N6O10S/c1-4-33-29-49(33,46(58)53-66(60,61)48(2)21-22-48)52-43(56)39-28-35-30-55(39)45(57)41(31-13-7-5-8-14-31)51-47(59)65-40-27-32(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)64-35)63-34-19-23-54(24-20-34)25-26-62-3/h4,11-12,16,18,31-35,39-41H,1,5-10,13-15,17,19-30H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t32-,33-,35-,39+,40-,41+,49-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495939
PNG
(CHEMBL3120169)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCNC3CC(F)(F)C3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H64F2N6O9S/c1-3-31-25-48(31,44(59)55-66(61,62)46(2)19-20-46)54-41(57)37-24-33-28-56(37)43(58)39(29-13-6-4-7-14-29)53-45(60)65-38-23-30(38)15-8-5-9-17-35-40(34-16-10-11-18-36(34)52-42(35)64-33)63-22-12-21-51-32-26-47(49,50)27-32/h3,10-11,16,18,29-33,37-39,51H,1,4-9,12-15,17,19-28H2,2H3,(H,53,60)(H,54,57)(H,55,59)/t30-,31-,33-,37+,38-,39+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495943
PNG
(CHEMBL3349202)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CCOC)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C51H70N6O10S/c1-4-33-29-51(33,48(60)55-68(62,63)50(2)21-22-50)54-45(58)41-28-37-30-57(41)47(59)43(31-13-7-5-8-14-31)53-49(61)67-42-25-32(42)15-9-6-10-17-39-44(38-16-11-12-18-40(38)52-46(39)66-37)65-36-26-34-19-20-35(27-36)56(34)23-24-64-3/h4,11-12,16,18,31-37,41-43H,1,5-10,13-15,17,19-30H2,2-3H3,(H,53,61)(H,54,58)(H,55,60)/t32-,33-,34-,35+,36+,37-,41+,42-,43+,51-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495931
PNG
(CHEMBL3348818)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:52.51|
Show InChI InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29-,30-,31+,32+,33-,37+,38-,40-,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495934
PNG
(CHEMBL3120476)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CC)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H66N6O9S/c1-4-32-28-48(32,45(57)52-64(59,60)47(3)22-23-47)51-42(55)38-27-34-29-54(38)44(56)40(30-14-8-6-9-15-30)50-46(58)63-39-26-31(39)16-10-7-11-18-36-41(61-33-20-24-53(5-2)25-21-33)35-17-12-13-19-37(35)49-43(36)62-34/h4,12-13,17,19,30-34,38-40H,1,5-11,14-16,18,20-29H2,2-3H3,(H,50,58)(H,51,55)(H,52,57)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495940
PNG
(CHEMBL3120480)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CCS(C)(=O)=O)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C49H68N6O11S2/c1-4-33-29-49(33,46(58)53-68(62,63)48(2)21-22-48)52-43(56)39-28-35-30-55(39)45(57)41(31-13-7-5-8-14-31)51-47(59)66-40-27-32(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)65-35)64-34-19-23-54(24-20-34)25-26-67(3,60)61/h4,11-12,16,18,31-35,39-41H,1,5-10,13-15,17,19-30H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t32-,33-,35-,39+,40-,41+,49-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495935
PNG
(CHEMBL3120475)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCNCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C46H62N6O9S/c1-3-30-26-46(30,43(55)51-62(57,58)45(2)20-21-45)50-40(53)36-25-32-27-52(36)42(54)38(28-12-6-4-7-13-28)49-44(56)61-37-24-29(37)14-8-5-9-16-34-39(59-31-18-22-47-23-19-31)33-15-10-11-17-35(33)48-41(34)60-32/h3,10-11,15,17,28-32,36-38,47H,1,4-9,12-14,16,18-27H2,2H3,(H,49,56)(H,50,53)(H,51,55)/t29-,30-,32-,36+,37-,38+,46-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM103840
PNG
(Asu-mcP1P3)
Show SMILES COc1cnc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](CCCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)NC(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,c:21|
Show InChI InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,23-,27+,28+,36-/m1/s1
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University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...

ACS Chem Biol 8: 1469-78 (2013)


Article DOI: 10.1021/cb400100g
BindingDB Entry DOI: 10.7270/Q2FQ9V7S
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM103839
PNG
(Danoprevir)
Show SMILES CC(C)(C)OC(=O)NC1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1Cc2cccc(F)c2C1)C(=O)NS(=O)(=O)C1CC1 |c:14|
Show InChI InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27?,28+,35-/m1/s1
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University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...

ACS Chem Biol 8: 1469-78 (2013)


Article DOI: 10.1021/cb400100g
BindingDB Entry DOI: 10.7270/Q2FQ9V7S
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495935
PNG
(CHEMBL3120475)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCNCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C46H62N6O9S/c1-3-30-26-46(30,43(55)51-62(57,58)45(2)20-21-45)50-40(53)36-25-32-27-52(36)42(54)38(28-12-6-4-7-13-28)49-44(56)61-37-24-29(37)14-8-5-9-16-34-39(59-31-18-22-47-23-19-31)33-15-10-11-17-35(33)48-41(34)60-32/h3,10-11,15,17,28-32,36-38,47H,1,4-9,12-14,16,18-27H2,2H3,(H,49,56)(H,50,53)(H,51,55)/t29-,30-,32-,36+,37-,38+,46-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495933
PNG
(CHEMBL3120483)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCOCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C46H61N5O10S/c1-3-30-26-46(30,43(54)50-62(56,57)45(2)20-21-45)49-40(52)36-25-32-27-51(36)42(53)38(28-12-6-4-7-13-28)48-44(55)61-37-24-29(37)14-8-5-9-16-34-39(59-31-18-22-58-23-19-31)33-15-10-11-17-35(33)47-41(34)60-32/h3,10-11,15,17,28-32,36-38H,1,4-9,12-14,16,18-27H2,2H3,(H,48,55)(H,49,52)(H,50,54)/t29-,30-,32-,36+,37-,38+,46-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM103841
PNG
(5172-mcP1P3)
Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC\C=C/[C@@H]1C[C@]1(NC2=O)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C |r,c:31|
Show InChI InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t22-,24-,28+,30+,37-/m1/s1
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University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...

ACS Chem Biol 8: 1469-78 (2013)


Article DOI: 10.1021/cb400100g
BindingDB Entry DOI: 10.7270/Q2FQ9V7S
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495936
PNG
(CHEMBL3120492)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCN(C)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C49H69N7O9S/c1-4-34-30-49(34,46(59)53-66(61,62)48(2)20-21-48)52-43(57)39-29-35-31-56(39)45(58)41(32-14-7-5-8-15-32)51-47(60)65-40-28-33(40)16-9-6-10-18-37-42(36-17-11-12-19-38(36)50-44(37)64-35)63-27-13-22-55-25-23-54(3)24-26-55/h4,11-12,17,19,32-35,39-41H,1,5-10,13-16,18,20-31H2,2-3H3,(H,51,60)(H,52,57)(H,53,59)/t33-,34-,35-,39+,40-,41+,49-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495924
PNG
(CHEMBL3120477)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(CC4CC4)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C50H68N6O9S/c1-3-34-28-50(34,47(59)54-66(61,62)49(2)22-23-49)53-44(57)40-27-36-30-56(40)46(58)42(32-12-6-4-7-13-32)52-48(60)65-41-26-33(41)14-8-5-9-16-38-43(37-15-10-11-17-39(37)51-45(38)64-36)63-35-20-24-55(25-21-35)29-31-18-19-31/h3,10-11,15,17,31-36,40-42H,1,4-9,12-14,16,18-30H2,2H3,(H,52,60)(H,53,57)(H,54,59)/t33-,34-,36-,40+,41-,42+,50-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495941
PNG
(CHEMBL3349203)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4C)c1CCCCC2 |r,TLB:52:53:62:57.58|
Show InChI InChI=1S/C49H66N6O9S/c1-4-31-27-49(31,46(58)53-65(60,61)48(2)21-22-48)52-43(56)39-26-35-28-55(39)45(57)41(29-13-7-5-8-14-29)51-47(59)64-40-23-30(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)63-35)62-34-24-32-19-20-33(25-34)54(32)3/h4,11-12,16,18,29-35,39-41H,1,5-10,13-15,17,19-28H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t30-,31-,32-,33+,34+,35-,39+,40-,41+,49-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495937
PNG
(CHEMBL3120491)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCOCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H66N6O10S/c1-3-33-29-48(33,45(57)52-65(59,60)47(2)19-20-47)51-42(55)38-28-34-30-54(38)44(56)40(31-13-6-4-7-14-31)50-46(58)64-39-27-32(39)15-8-5-9-17-36-41(62-24-12-21-53-22-25-61-26-23-53)35-16-10-11-18-37(35)49-43(36)63-34/h3,10-11,16,18,31-34,38-40H,1,4-9,12-15,17,19-30H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t32-,33-,34-,38+,39-,40+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495944
PNG
(CHEMBL3349200)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@H]3C[C@]4([H])CC[C@]([H])(C3)N4CCOC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:51.52|
Show InChI InChI=1S/C49H68N6O10S/c1-7-30-27-49(30,45(58)53-66(60,61)48(5)19-20-48)52-42(56)38-26-34-28-55(38)44(57)41(47(2,3)4)51-46(59)65-39-23-29(39)13-9-8-10-15-36-40(35-14-11-12-16-37(35)50-43(36)64-34)63-33-24-31-17-18-32(25-33)54(31)21-22-62-6/h7,11-12,14,16,29-34,38-39,41H,1,8-10,13,15,17-28H2,2-6H3,(H,51,59)(H,52,56)(H,53,58)/t29-,30-,31-,32+,33-,34-,38+,39-,41-,49-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495929
PNG
(CHEMBL3120493)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OC3CCN(C)CC3)c1CCCCC2 |r|
Show InChI InChI=1S/C47H64N6O9S/c1-4-31-27-47(31,44(56)51-63(58,59)46(2)21-22-46)50-41(54)37-26-33-28-53(37)43(55)39(29-13-7-5-8-14-29)49-45(57)62-38-25-30(38)15-9-6-10-17-35-40(60-32-19-23-52(3)24-20-32)34-16-11-12-18-36(34)48-42(35)61-33/h4,11-12,16,18,29-33,37-39H,1,5-10,13-15,17,19-28H2,2-3H3,(H,49,57)(H,50,54)(H,51,56)/t30-,31-,33-,37+,38-,39+,47-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM103838
PNG
(MK-5172)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4CC(C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)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
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n/an/a 0.290n/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...

ACS Chem Biol 8: 1469-78 (2013)


Article DOI: 10.1021/cb400100g
BindingDB Entry DOI: 10.7270/Q2FQ9V7S
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM196124
PNG
(US9206232, 125)
Show SMILES CC(C)N1CCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C1(C)CCOCC1 |r|
Show InChI InChI=1S/C46H73N7O8S/c1-7-32-27-46(32,41(58)50-62(59,60)51-22-11-12-23-51)49-38(55)34-28-45(42(4,5)44(45)18-14-19-44)29-53(34)40(57)36(43(6)20-25-61-26-21-43)48-39(56)35(31-15-9-8-10-16-31)47-37(54)33-17-13-24-52(33)30(2)3/h7,30-36H,1,8-29H2,2-6H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t32-,33+,34+,35+,36-,45-,46-/m1/s1
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US Patent
n/an/a<0.300n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM110357
PNG
(US8613914, 125 | US9206232, 129)
Show SMILES CCN1CCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C1(C)CCOCC1 |r|
Show InChI InChI=1S/C45H71N7O8S/c1-6-31-27-45(31,40(57)49-61(58,59)51-23-11-12-24-51)48-37(54)33-28-44(41(3,4)43(44)18-14-19-43)29-52(33)39(56)35(42(5)20-25-60-26-21-42)47-38(55)34(30-15-9-8-10-16-30)46-36(53)32-17-13-22-50(32)7-2/h6,30-35H,1,7-29H2,2-5H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t31-,32+,33+,34+,35-,44-,45-/m1/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A prot...

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495942
PNG
(CHEMBL3120488)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCNC3CCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H66N6O9S/c1-3-32-28-48(32,45(57)53-64(59,60)47(2)22-23-47)52-42(55)38-27-34-29-54(38)44(56)40(30-14-6-4-7-15-30)51-46(58)63-39-26-31(39)16-8-5-9-20-36-41(61-25-13-24-49-33-17-12-18-33)35-19-10-11-21-37(35)50-43(36)62-34/h3,10-11,19,21,30-34,38-40,49H,1,4-9,12-18,20,22-29H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495942
PNG
(CHEMBL3120488)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCNC3CCC3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H66N6O9S/c1-3-32-28-48(32,45(57)53-64(59,60)47(2)22-23-47)52-42(55)38-27-34-29-54(38)44(56)40(30-14-6-4-7-15-30)51-46(58)63-39-26-31(39)16-8-5-9-20-36-41(61-25-13-24-49-33-17-12-18-33)35-19-10-11-21-37(35)50-43(36)62-34/h3,10-11,19,21,30-34,38-40,49H,1,4-9,12-18,20,22-29H2,2H3,(H,51,58)(H,52,55)(H,53,57)/t31-,32-,34-,38+,39-,40+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495939
PNG
(CHEMBL3120169)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCNC3CC(F)(F)C3)c1CCCCC2 |r|
Show InChI InChI=1S/C48H64F2N6O9S/c1-3-31-25-48(31,44(59)55-66(61,62)46(2)19-20-46)54-41(57)37-24-33-28-56(37)43(58)39(29-13-6-4-7-14-29)53-45(60)65-38-23-30(38)15-8-5-9-17-35-40(34-16-10-11-18-36(34)52-42(35)64-33)63-22-12-21-51-32-26-47(49,50)27-32/h3,10-11,16,18,29-33,37-39,51H,1,4-9,12-15,17,19-28H2,2H3,(H,53,60)(H,54,57)(H,55,59)/t30-,31-,33-,37+,38-,39+,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus)		BDBM50495931
PNG
(CHEMBL3348818)
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)C1(C)CC1)Oc1nc3ccccc3c(O[C@@H]3C[C@]4([H])CC[C@]([H])(C3)N4CC)c1CCCCC2)C(C)(C)C |r,TLB:46:47:56:52.51|
Show InChI InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29-,30-,31+,32+,33-,37+,38-,40-,48-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...

ACS Med Chem Lett 5: 264-9 (2014)


Article DOI: 10.1021/ml400466p
BindingDB Entry DOI: 10.7270/Q22R3VNT
More data for this
Ligand-Target Pair
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