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Compile Data Set for Download or QSAR

Found 491 hits of ki for UniProtKB: Q4JMF9   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110121
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00842-3
BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110121
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 705-8 (2002)


Article DOI: 10.1016/s0960-894x(01)00843-5
BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50142916
PNG
((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
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0.0890n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype-1a NS3 protease


Eur J Med Chem 148: 453-464 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.032
BindingDB Entry DOI: 10.7270/Q2BG2RMG
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458698
PNG
(CHEMBL4203709)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4(C)CC4)Oc3nc2c1)C(C)(C)C
Show InChI InChI=1S/C39H52N6O9S/c1-7-23-20-39(23,35(48)44-55(50,51)38(5)15-16-38)43-32(46)29-19-25-21-45(29)34(47)31(37(2,3)4)42-36(49)54-30-17-22(30)11-9-8-10-12-27-33(53-25)41-28-18-24(52-6)13-14-26(28)40-27/h7,13-14,18,22-23,25,29-31H,1,8-12,15-17,19-21H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,25-,29+,30-,31-,39-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50142916
PNG
((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HCV 1a NS3 protease


Bioorg Med Chem 15: 1448-74 (2007)


Article DOI: 10.1016/j.bmc.2006.11.003
BindingDB Entry DOI: 10.7270/Q22B8ZVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110117
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O
Show InChI InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)/t29-,30-,31-,32-,33-,39-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00842-3
BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110117
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O
Show InChI InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)/t29-,30-,31-,32-,33-,39-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 705-8 (2002)


Article DOI: 10.1016/s0960-894x(01)00843-5
BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111072
PNG
(Azapeptide | CHEMBL263608)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O19/c1-8-17-53(44(70)73-26-13-11-25(12-14-26)54(71)72)51-40(66)30-10-9-18-52(30)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00102-6
BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50366760
PNG
(CHEMBL2369589)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(50)40-23(13-20-10-8-7-9-11-20)29(46)41-26(16-57)36(55)56)42-32(49)22(12-17(2)3)38-30(47)24(14-21(34(51)52)35(53)54)39-31(48)25(15-27(44)45)37-19(5)43/h17-18,20-26,28,57H,6-16H2,1-5H3,(H,37,43)(H,38,47)(H,39,48)(H,40,50)(H,41,46)(H,42,49)(H,44,45)(H,51,52)(H,53,54)(H,55,56)/t18-,22-,23-,24+,25-,26-,28-/m0/s1
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0.75n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)


Bioorg Med Chem Lett 11: 203-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00625-9
BindingDB Entry DOI: 10.7270/Q26Q1XSK
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158804
PNG
(AcAsp-D-Gla-Leu-Ile-Cha-Cys | CHEMBL179084)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C35H58N6O12S/c1-6-19(4)29(34(51)39-24(15-21-10-8-7-9-11-21)31(48)40-26(17-54)35(52)53)41-33(50)23(14-18(2)3)38-30(47)22(12-13-27(43)44)37-32(49)25(16-28(45)46)36-20(5)42/h18-19,21-26,29,54H,6-17H2,1-5H3,(H,36,42)(H,37,49)(H,38,47)(H,39,51)(H,40,48)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22+,23+,24+,25+,26+,29+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory constant against hepatitis C virus NS3 protease


J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458698
PNG
(CHEMBL4203709)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4(C)CC4)Oc3nc2c1)C(C)(C)C
Show InChI InChI=1S/C39H52N6O9S/c1-7-23-20-39(23,35(48)44-55(50,51)38(5)15-16-38)43-32(46)29-19-25-21-45(29)34(47)31(37(2,3)4)42-36(49)54-30-17-22(30)11-9-8-10-12-27-33(53-25)41-28-18-24(52-6)13-14-26(28)40-27/h7,13-14,18,22-23,25,29-31H,1,8-12,15-17,19-21H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,25-,29+,30-,31-,39-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150992
PNG
(CHEMBL366279 | {(S)-1-[(2S,4S)-4-Cyclohexyl-2-((S)...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)-c1nnn[nH]1)C1CCCCC1
Show InChI InChI=1S/C34H48F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150985
PNG
(CHEMBL362404 | {3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(OC(C(O)=O)c2ccccc2)c1)c1ccccc1
Show InChI InChI=1S/C41H50F2N4O8/c1-25(2)24-54-41(53)46-35(26(3)4)39(50)47-23-30(28-13-7-5-8-14-28)21-33(47)38(49)45-32(22-34(42)43)37(48)44-19-18-27-12-11-17-31(20-27)55-36(40(51)52)29-15-9-6-10-16-29/h5-17,20,25-26,30,32-36H,18-19,21-24H2,1-4H3,(H,44,48)(H,45,49)(H,46,53)(H,51,52)/t30-,32+,33+,35+,36?/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110122
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t35-,36-,37-,38-,39-,45-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00842-3
BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120311
PNG
(CHEMBL320814 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Cl)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H64BClN6O11/c1-22(2)35(49-38(57)28(15-17-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-18-8-9-29(51)39(58)48-32(16-12-24-10-13-26(45)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36H,8-9,12,15-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458174
PNG
(CHEMBL4212267)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O
Show InChI InChI=1S/C42H50ClF4N7O8S/c1-40(2,3)31(22-54-33(56)20-41(4,5)21-34(54)57)49-39(60)51-36-38(59)53(30(35(43)50-36)18-11-24-9-7-6-8-10-24)23-32(55)48-29-19-26(44)14-17-28(29)37(58)52-63(61,62)27-15-12-25(13-16-27)42(45,46)47/h12-17,19,24,31H,6-11,18,20-23H2,1-5H3,(H,48,55)(H,52,58)(H2,49,50,51,60)/t31-/m1/s1
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2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 add...


Eur J Med Chem 148: 453-464 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.032
BindingDB Entry DOI: 10.7270/Q2BG2RMG
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150997
PNG
(4-{2-[(S)-4,4-Difluoro-2-({(2S,4R)-1-((S)-2-isobut...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C44H53F4N7O9S/c1-21(2)19-63-44(61)54-38(22(3)4)41(58)55-18-26(64-36-16-32(34-20-65-43(53-34)50-23(5)6)51-31-14-25(62-7)8-9-28(31)36)15-35(55)40(57)52-33(17-37(47)48)39(56)49-11-10-27-29(45)12-24(42(59)60)13-30(27)46/h8-9,12-14,16,20-23,26,33,35,37-38H,10-11,15,17-19H2,1-7H3,(H,49,56)(H,50,53)(H,52,57)(H,54,61)(H,59,60)/t26-,33+,35+,38+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110120
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES COC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C46H58F2N6O15/c1-25(55)49-33(24-37(60)61)44(66)50-30(19-21-36(58)59)42(64)54-39(38(27-14-8-4-9-15-27)28-16-10-5-11-17-28)45(67)51-29(18-20-35(56)57)41(63)53-32(22-26-12-6-3-7-13-26)43(65)52-31(23-34(47)48)40(62)46(68)69-2/h4-5,8-11,14-17,26,29-34,38-39H,3,6-7,12-13,18-24H2,1-2H3,(H,49,55)(H,50,66)(H,51,67)(H,52,65)(H,53,63)(H,54,64)(H,56,57)(H,58,59)(H,60,61)/t29-,30-,31-,32-,33-,39-/m0/s1
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2n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00842-3
BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120291
PNG
(CHEMBL107869 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(cc1)C(F)(F)F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C44H64BF3N6O11/c1-22(2)35(52-38(60)28(15-17-33(55)56)50-37(59)27(49)21-34(57)58)40(62)53-36(23(3)4)41(63)54-18-8-9-29(54)39(61)51-32(16-12-24-10-13-25(14-11-24)44(46,47)48)45-64-31-20-26-19-30(42(26,5)6)43(31,7)65-45/h10-11,13-14,22-23,26-32,35-36H,8-9,12,15-21,49H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)(H,53,62)(H,55,56)(H,57,58)/t26-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
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
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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2n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458703
PNG
(CHEMBL4210043)
Show SMILES COc1ccc2nc(Cl)c(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)nc2c1
Show InChI InChI=1S/C34H45ClN6O9S/c1-9-18-16-34(18,30(44)40-51(46,47)21-11-12-21)39-27(42)24-15-20(49-28-26(35)36-22-13-10-19(48-8)14-23(22)37-28)17-41(24)29(43)25(32(2,3)4)38-31(45)50-33(5,6)7/h9-10,13-14,18,20-21,24-25H,1,11-12,15-17H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t18-,20-,24+,25-,34-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150993
PNG
(4-[2-(4,4-Difluoro-2-{[(S)-(R)-1-(2-isobutoxycarbo...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C45H51F4N5O9/c1-24(2)23-62-44(60)53-39(45(3,4)5)42(57)54-22-28(63-37-20-33(25-10-8-7-9-11-25)51-34-18-27(61-6)12-13-30(34)37)19-36(54)41(56)52-35(21-38(48)49)40(55)50-15-14-29-31(46)16-26(43(58)59)17-32(29)47/h7-13,16-18,20,24,28,35-36,38-39H,14-15,19,21-23H2,1-6H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t28-,35+,36+,39?/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120293
PNG
(CHEMBL413150 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Oc2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C49H69BN6O12/c1-27(2)41(54-44(62)34(20-22-39(57)58)52-43(61)33(51)26-40(59)60)46(64)55-42(28(3)4)47(65)56-23-11-14-35(56)45(63)53-38(50-67-37-25-30-24-36(48(30,5)6)49(37,7)68-50)21-17-29-15-18-32(19-16-29)66-31-12-9-8-10-13-31/h8-10,12-13,15-16,18-19,27-28,30,33-38,41-42H,11,14,17,20-26,51H2,1-7H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,57,58)(H,59,60)/t30-,33-,34-,35+,36-,37+,38-,41-,42-,49-/m0/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120285
PNG
(CHEMBL108657 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(cc1)C1CCCCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C49H75BN6O11/c1-27(2)41(54-44(62)34(20-22-39(57)58)52-43(61)33(51)26-40(59)60)46(64)55-42(28(3)4)47(65)56-23-11-14-35(56)45(63)53-38(21-17-29-15-18-31(19-16-29)30-12-9-8-10-13-30)50-66-37-25-32-24-36(48(32,5)6)49(37,7)67-50/h15-16,18-19,27-28,30,32-38,41-42H,8-14,17,20-26,51H2,1-7H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,57,58)(H,59,60)/t32-,33-,34-,35+,36-,37+,38-,41-,42-,49-/m0/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120290
PNG
(CHEMBL107287 | Peptide Boronic Acid analogue)
Show SMILES COc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
Show InChI InChI=1S/C44H67BN6O12/c1-23(2)36(49-39(57)29(16-18-34(52)53)47-38(56)28(46)22-35(54)55)41(59)50-37(24(3)4)42(60)51-19-9-10-30(51)40(58)48-33(17-13-25-11-14-27(61-8)15-12-25)45-62-32-21-26-20-31(43(26,5)6)44(32,7)63-45/h11-12,14-15,23-24,26,28-33,36-37H,9-10,13,16-22,46H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t26-,28-,29-,30+,31-,32+,33-,36-,37-,44-/m0/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120295
PNG
(CHEMBL324207 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(cc1)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C47H73BN6O11/c1-25(2)38(52-41(60)31(18-20-36(55)56)50-40(59)30(49)24-37(57)58)43(62)53-39(26(3)4)44(63)54-21-11-12-32(54)42(61)51-35(19-15-27-13-16-28(17-14-27)45(5,6)7)48-64-34-23-29-22-33(46(29,8)9)47(34,10)65-48/h13-14,16-17,25-26,29-35,38-39H,11-12,15,18-24,49H2,1-10H3,(H,50,59)(H,51,61)(H,52,60)(H,53,62)(H,55,56)(H,57,58)/t29-,30-,31-,32+,33-,34+,35-,38-,39-,47-/m0/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
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
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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3.10n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458705
PNG
(CHEMBL4208020)
Show SMILES COc1ccc2nc(Cl)c(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)C3(C)CC3)nc2c1
Show InChI InChI=1S/C35H47ClN6O9S/c1-10-19-17-35(19,30(45)41-52(47,48)34(8)13-14-34)40-27(43)24-16-21(50-28-26(36)37-22-12-11-20(49-9)15-23(22)38-28)18-42(24)29(44)25(32(2,3)4)39-31(46)51-33(5,6)7/h10-12,15,19,21,24-25H,1,13-14,16-18H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t19-,21-,24+,25-,35-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458701
PNG
(CHEMBL4218289)
Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1
Show InChI InChI=1S/C35H45ClN6O9S/c1-6-19-17-35(19,32(45)41-52(47,48)23-12-13-23)40-29(43)26-16-22(50-30-28(36)37-24-14-11-21(49-5)15-25(24)38-30)18-42(26)31(44)27(34(2,3)4)39-33(46)51-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26-27H,1,7-10,12-13,16-18H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t19-,22-,26+,27-,35-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458710
PNG
(CHEMBL4210850)
Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1
Show InChI InChI=1S/C36H47ClN6O9S/c1-7-20-18-36(20,32(46)42-53(48,49)35(5)14-15-35)41-29(44)26-17-23(51-30-28(37)38-24-13-12-22(50-6)16-25(24)39-30)19-43(26)31(45)27(34(2,3)4)40-33(47)52-21-10-8-9-11-21/h7,12-13,16,20-21,23,26-27H,1,8-11,14-15,17-19H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t20-,23-,26+,27-,36-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120304
PNG
(CHEMBL108815 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Br)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H64BBrN6O11/c1-22(2)35(49-38(57)28(15-17-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-18-8-9-29(51)39(58)48-32(16-12-24-10-13-26(45)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36H,8-9,12,15-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150994
PNG
((E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(C=CC(O)=O)c1F)c1ccccc1
Show InChI InChI=1S/C36H45F3N4O7/c1-21(2)20-50-36(49)42-32(22(3)4)35(48)43-19-26(23-9-6-5-7-10-23)17-28(43)34(47)41-27(18-29(37)38)33(46)40-16-15-25-12-8-11-24(31(25)39)13-14-30(44)45/h5-14,21-22,26-29,32H,15-20H2,1-4H3,(H,40,46)(H,41,47)(H,42,49)(H,44,45)/t26-,27+,28+,32+/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150984
PNG
(4-(2-{(S)-4,4-Difluoro-2-[(S)-2-((S)-2-isobutoxyca...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O
Show InChI InChI=1S/C29H42F4N4O7/c1-14(2)9-21(36-27(40)24(16(5)6)37-29(43)44-13-15(3)4)26(39)35-22(12-23(32)33)25(38)34-8-7-18-19(30)10-17(28(41)42)11-20(18)31/h10-11,14-16,21-24H,7-9,12-13H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,43)(H,41,42)/t21-,22-,24-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125472
PNG
(4-[2-carboxy-1-methylcarboxamido-(1S)-ethylcarboxa...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
Show InChI InChI=1S/C40H63BN6O12/c1-10-12-29(41-58-28-18-23-17-27(39(23,7)8)40(28,9)59-41)44-36(55)26-13-11-16-47(26)38(57)33(21(4)5)46-37(56)32(20(2)3)45-34(53)24(14-15-30(49)50)43-35(54)25(19-31(51)52)42-22(6)48/h10,20-21,23-29,32-33H,1,11-19H2,2-9H3,(H,42,48)(H,43,54)(H,44,55)(H,45,53)(H,46,56)(H,49,50)(H,51,52)/t23?,24-,25-,26-,27?,28?,29-,32-,33-,40+/m0/s1
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined


Bioorg Med Chem Lett 13: 1157-60 (2003)


Article DOI: 10.1016/s0960-894x(03)00032-5
BindingDB Entry DOI: 10.7270/Q20R9NSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458701
PNG
(CHEMBL4218289)
Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nc2c1
Show InChI InChI=1S/C35H45ClN6O9S/c1-6-19-17-35(19,32(45)41-52(47,48)23-12-13-23)40-29(43)26-16-22(50-30-28(36)37-24-14-11-21(49-5)15-25(24)38-30)18-42(26)31(44)27(34(2,3)4)39-33(46)51-20-9-7-8-10-20/h6,11,14-15,19-20,22-23,26-27H,1,7-10,12-13,16-18H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t19-,22-,26+,27-,35-/m1/s1
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4.10n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120306
PNG
(CHEMBL262398 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(cc1)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C46H71BN6O11/c1-24(2)28-15-12-27(13-16-28)14-18-35(47-63-34-22-29-21-33(45(29,7)8)46(34,9)64-47)50-42(60)32-11-10-20-53(32)44(62)39(26(5)6)52-43(61)38(25(3)4)51-41(59)31(17-19-36(54)55)49-40(58)30(48)23-37(56)57/h12-13,15-16,24-26,29-35,38-39H,10-11,14,17-23,48H2,1-9H3,(H,49,58)(H,50,60)(H,51,59)(H,52,61)(H,54,55)(H,56,57)/t29-,30-,31-,32+,33-,34+,35-,38-,39-,46-/m0/s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150983
PNG
(2-{3-[2-((S)-2-{[(2S,4S)-4-Cyclohexyl-1-((S)-2-iso...)
Show SMILES CCC(Nc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C2CCCCC2)c1)C(O)=O
Show InChI InChI=1S/C37H57F2N5O7/c1-6-28(36(48)49)41-27-14-10-11-24(17-27)15-16-40-33(45)29(19-31(38)39)42-34(46)30-18-26(25-12-8-7-9-13-25)20-44(30)35(47)32(23(4)5)43-37(50)51-21-22(2)3/h10-11,14,17,22-23,25-26,28-32,41H,6-9,12-13,15-16,18-21H2,1-5H3,(H,40,45)(H,42,46)(H,43,50)(H,48,49)/t26-,28?,29+,30+,32+/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease


Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458710
PNG
(CHEMBL4210850)
Show SMILES COc1ccc2nc(Cl)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1
Show InChI InChI=1S/C36H47ClN6O9S/c1-7-20-18-36(20,32(46)42-53(48,49)35(5)14-15-35)41-29(44)26-17-23(51-30-28(37)38-24-13-12-22(50-6)16-25(24)39-30)19-43(26)31(45)27(34(2,3)4)40-33(47)52-21-10-8-9-11-21/h7,12-13,16,20-21,23,26-27H,1,8-11,14-15,17-19H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t20-,23-,26+,27-,36-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458174
PNG
(CHEMBL4212267)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O
Show InChI InChI=1S/C42H50ClF4N7O8S/c1-40(2,3)31(22-54-33(56)20-41(4,5)21-34(54)57)49-39(60)51-36-38(59)53(30(35(43)50-36)18-11-24-9-7-6-8-10-24)23-32(55)48-29-19-26(44)14-17-28(29)37(58)52-63(61,62)27-15-12-25(13-16-27)42(45,46)47/h12-17,19,24,31H,6-11,18,20-23H2,1-5H3,(H,48,55)(H,52,58)(H2,49,50,51,60)/t31-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...


Eur J Med Chem 148: 453-464 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.032
BindingDB Entry DOI: 10.7270/Q2BG2RMG
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187938
PNG
(3-{(7R,9S,12S)-9-[1-((S)-dimethylcarbamoyl-phenyl-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCC(C1)C(O)=O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H56N6O11/c1-4-11-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-13-6-5-7-14-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-9-16-29(22-28)43(57)58)46-34(50)21-26-12-8-17-30(20-26)59-18-10-19-60-31/h5-8,12-14,17,20,28-29,31-33,36-37H,4,9-11,15-16,18-19,21-25H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,57,58)/t28?,29?,31-,32?,33+,36+,37+/m1/s1
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease


Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50537558
PNG
(NARLAPREVIR | Narlaprevir | SCH 900518 | SCH-90051...)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1
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6n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells


Eur J Med Chem 164: 576-601 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.045
BindingDB Entry DOI: 10.7270/Q2RR224D
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120284
PNG
(CHEMBL107656 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H64BFN6O11/c1-22(2)35(49-38(57)28(15-17-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-18-8-9-29(51)39(58)48-32(16-12-24-10-13-26(45)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36H,8-9,12,15-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458705
PNG
(CHEMBL4208020)
Show SMILES COc1ccc2nc(Cl)c(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)C3(C)CC3)nc2c1
Show InChI InChI=1S/C35H47ClN6O9S/c1-10-19-17-35(19,30(45)41-52(47,48)34(8)13-14-34)40-27(43)24-16-21(50-28-26(36)37-22-12-11-20(49-9)15-23(22)38-28)18-42(24)29(44)25(32(2,3)4)39-31(46)51-33(5,6)7/h10-12,15,19,21,24-25H,1,13-14,16-18H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t19-,21-,24+,25-,35-/m1/s1
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6.10n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150593
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C40H58N10O8/c1-6-11-30(35(52)38(55)42-28-15-16-28)43-36(53)31-20-29(58-40(57)48-19-17-26-12-7-8-13-27(26)21-48)22-50(31)39(56)34(25(4)5)45-37(54)33(24(2)3)44-32(51)14-9-10-18-49-23-41-46-47-49/h7-8,12-13,23-25,28-31,33-34H,6,9-11,14-22H2,1-5H3,(H,42,55)(H,43,53)(H,44,51)(H,45,54)/t29?,30?,31-,33-,34-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


Bioorg Med Chem Lett 14: 4333-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.078
BindingDB Entry DOI: 10.7270/Q2TX3DVP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458711
PNG
(CHEMBL4210326)
Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C38H52N6O9S/c1-8-22-20-38(22,34(47)43-54(49,50)37(6)16-17-37)42-31(45)29-19-25(52-32-26(9-2)39-27-15-14-24(51-7)18-28(27)40-32)21-44(29)33(46)30(36(3,4)5)41-35(48)53-23-12-10-11-13-23/h8,14-15,18,22-23,25,29-30H,1,9-13,16-17,19-21H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,29+,30-,38-/m1/s1
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6.90n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120286
PNG
(CHEMBL322933 | Peptide Boronic Acid analogue)
Show SMILES CC(C)CCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C41H69BN6O11/c1-21(2)12-10-14-30(42-58-29-19-24-18-28(40(24,7)8)41(29,9)59-42)45-37(55)27-13-11-17-48(27)39(57)34(23(5)6)47-38(56)33(22(3)4)46-36(54)26(15-16-31(49)50)44-35(53)25(43)20-32(51)52/h21-30,33-34H,10-20,43H2,1-9H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)(H,49,50)(H,51,52)/t24-,25-,26-,27+,28-,29+,30-,33-,34-,41-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120303
PNG
(CHEMBL432959 | Peptide Boronic Acid analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(cc1)-c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C49H69BN6O11/c1-27(2)41(54-44(62)34(20-22-39(57)58)52-43(61)33(51)26-40(59)60)46(64)55-42(28(3)4)47(65)56-23-11-14-35(56)45(63)53-38(21-17-29-15-18-31(19-16-29)30-12-9-8-10-13-30)50-66-37-25-32-24-36(48(32,5)6)49(37,7)67-50/h8-10,12-13,15-16,18-19,27-28,32-38,41-42H,11,14,17,20-26,51H2,1-7H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,57,58)(H,59,60)/t32-,33-,34-,35+,36-,37+,38-,41-,42-,49-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 3199-202 (2002)


Article DOI: 10.1016/s0960-894x(02)00682-0
BindingDB Entry DOI: 10.7270/Q2R49Q38
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110126
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C=O
Show InChI InChI=1S/C45H58N6O13/c1-3-13-31(26-52)47-43(62)34(24-28-14-7-4-8-15-28)50-41(60)32(20-22-36(54)55)49-45(64)40(39(29-16-9-5-10-17-29)30-18-11-6-12-19-30)51-42(61)33(21-23-37(56)57)48-44(63)35(25-38(58)59)46-27(2)53/h3,5-6,9-12,16-19,26,28,31-35,39-40H,1,4,7-8,13-15,20-25H2,2H3,(H,46,53)(H,47,62)(H,48,63)(H,49,64)(H,50,60)(H,51,61)(H,54,55)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40-/m0/s1
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7n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00842-3
BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50458702
PNG
(CHEMBL4215267)
Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1
Show InChI InChI=1S/C37H50N6O9S/c1-8-22-19-37(22,33(46)42-53(48,49)36(6)15-16-36)41-30(44)28-18-25(51-31-21(2)38-26-14-13-24(50-7)17-27(26)39-31)20-43(28)32(45)29(35(3,4)5)40-34(47)52-23-11-9-10-12-23/h8,13-14,17,22-23,25,28-29H,1,9-12,15-16,18-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,25-,28+,29-,37-/m1/s1
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7.10n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...


ACS Med Chem Lett 9: 691-696 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00150
BindingDB Entry DOI: 10.7270/Q29C7125
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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