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Compile Data Set for Download or QSAR

Found 225 hits of ki data for polymerid = 5255   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)

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


Citation and Details
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)


Citation and Details
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)

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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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

Curated by ChEMBL




Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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)

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


Citation and Details
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



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


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

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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120299
PNG
(CHEMBL110828 | 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(O)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H65BN6O12/c1-22(2)35(48-38(57)28(15-17-33(52)53)46-37(56)27(45)21-34(54)55)40(59)49-36(23(3)4)41(60)50-18-8-9-29(50)39(58)47-32(16-12-24-10-13-26(51)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36,51H,8-9,12,15-21,45H2,1-7H3,(H,46,56)(H,47,58)(H,48,57)(H,49,59)(H,52,53)(H,54,55)/t25-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
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8n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120308
PNG
(CHEMBL443537 | Peptide Boronic Acid analogue)
Show SMILES CC(C)C[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/C39H65BN6O11/c1-19(2)15-28(40-56-27-17-22-16-26(38(22,7)8)39(27,9)57-40)43-35(53)25-11-10-14-46(25)37(55)32(21(5)6)45-36(54)31(20(3)4)44-34(52)24(12-13-29(47)48)42-33(51)23(41)18-30(49)50/h19-28,31-32H,10-18,41H2,1-9H3,(H,42,51)(H,43,53)(H,44,52)(H,45,54)(H,47,48)(H,49,50)/t22-,23-,24-,25+,26-,27+,28-,31-,32-,39-/m0/s1
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8n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187936
PNG
((7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H56N6O9/c1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31/h5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32?,33+,36+,37+/m1/s1
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8n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120298
PNG
(CHEMBL109434 | 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](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H65BN6O11/c1-23(2)35(48-38(56)28(16-18-33(51)52)46-37(55)27(45)22-34(53)54)40(58)49-36(24(3)4)41(59)50-19-11-14-29(50)39(57)47-32(17-15-25-12-9-8-10-13-25)44-60-31-21-26-20-30(42(26,5)6)43(31,7)61-44/h8-10,12-13,23-24,26-32,35-36H,11,14-22,45H2,1-7H3,(H,46,55)(H,47,57)(H,48,56)(H,49,58)(H,51,52)(H,53,54)/t26-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
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8n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120296
PNG
(CHEMBL419918 | Peptide Boronic Acid analogue)
Show SMILES CC[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/C37H61BN6O11/c1-9-26(38-54-25-16-20-15-24(36(20,6)7)37(25,8)55-38)41-33(51)23-11-10-14-44(23)35(53)30(19(4)5)43-34(52)29(18(2)3)42-32(50)22(12-13-27(45)46)40-31(49)21(39)17-28(47)48/h18-26,29-30H,9-17,39H2,1-8H3,(H,40,49)(H,41,51)(H,42,50)(H,43,52)(H,45,46)(H,47,48)/t20-,21-,22-,23+,24-,25+,26-,29-,30-,37-/m0/s1
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8n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120302
PNG
(CHEMBL108449 | 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](CCc1cccc(F)c1)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(14-16-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-17-9-12-29(51)39(58)48-32(15-13-24-10-8-11-26(45)18-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h8,10-11,18,22-23,25,27-32,35-36H,9,12-17,19-21,46H2,1-7H3,(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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9n/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


Citation and Details
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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10n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120289
PNG
(CHEMBL419567 | 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](CCCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C45H69BN6O11/c1-25(2)37(50-40(58)30(19-20-35(53)54)48-39(57)29(47)24-36(55)56)42(60)51-38(26(3)4)43(61)52-21-13-17-31(52)41(59)49-34(18-12-11-16-27-14-9-8-10-15-27)46-62-33-23-28-22-32(44(28,5)6)45(33,7)63-46/h8-10,14-15,25-26,28-34,37-38H,11-13,16-24,47H2,1-7H3,(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,53,54)(H,55,56)/t28-,29-,30-,31+,32-,33+,34-,37-,38-,45-/m0/s1
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10n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120307
PNG
(CHEMBL263941 | Peptide Boronic Acid analogue)
Show SMILES CCCC[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/C39H65BN6O11/c1-9-10-13-28(40-56-27-18-22-17-26(38(22,6)7)39(27,8)57-40)43-35(53)25-12-11-16-46(25)37(55)32(21(4)5)45-36(54)31(20(2)3)44-34(52)24(14-15-29(47)48)42-33(51)23(41)19-30(49)50/h20-28,31-32H,9-19,41H2,1-8H3,(H,42,51)(H,43,53)(H,44,52)(H,45,54)(H,47,48)(H,49,50)/t22-,23-,24-,25+,26-,27+,28-,31-,32-,39-/m0/s1
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11n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120288
PNG
(CHEMBL432978 | Peptide Boronic Acid analogue)
Show SMILES CCCCC[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/C40H67BN6O11/c1-9-10-11-14-29(41-57-28-19-23-18-27(39(23,6)7)40(28,8)58-41)44-36(54)26-13-12-17-47(26)38(56)33(22(4)5)46-37(55)32(21(2)3)45-35(53)25(15-16-30(48)49)43-34(52)24(42)20-31(50)51/h21-29,32-33H,9-20,42H2,1-8H3,(H,43,52)(H,44,54)(H,45,53)(H,46,55)(H,48,49)(H,50,51)/t23-,24-,25-,26+,27-,28+,29-,32-,33-,40-/m0/s1
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12n/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


Citation and Details
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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12n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187934
PNG
((7R,9S,12S)-12-cyclohexyl-19-methyl-11,14-dioxo-2,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1ccc(C)c(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O9/c1-5-13-32(39(52)41(54)44-25-36(51)47-37(42(55)48(3)4)29-14-8-6-9-15-29)45-40(53)33-24-31-26-49(33)43(56)38(30-16-10-7-11-17-30)46-35(50)23-28-19-18-27(2)34(22-28)58-21-12-20-57-31/h6,8-9,14-15,18-19,22,30-33,37-38H,5,7,10-13,16-17,20-21,23-26H2,1-4H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t31-,32?,33+,37+,38+/m1/s1
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12n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120305
PNG
(CHEMBL111765 | Peptide Boronic Acid analogue)
Show SMILES CCCCCC[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/c1-9-10-11-12-15-30(42-58-29-20-24-19-28(40(24,6)7)41(29,8)59-42)45-37(55)27-14-13-18-48(27)39(57)34(23(4)5)47-38(56)33(22(2)3)46-36(54)26(16-17-31(49)50)44-35(53)25(43)21-32(51)52/h22-30,33-34H,9-21,43H2,1-8H3,(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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13n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120300
PNG
(CHEMBL431246 | 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(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C44H67BN6O11/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(17-15-26-13-11-25(5)12-14-26)45-61-32-21-27-20-31(43(27,6)7)44(32,8)62-45/h11-14,23-24,27-33,36-37H,9-10,15-22,46H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t27-,28-,29-,30+,31-,32+,33-,36-,37-,44-/m0/s1
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17n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120283
PNG
(CHEMBL322784 | 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](CCc1ccccc1F)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)51-18-10-13-29(51)39(58)48-32(16-14-24-11-8-9-12-26(24)45)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h8-9,11-12,22-23,25,27-32,35-36H,10,13-21,46H2,1-7H3,(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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18n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187930
PNG
(4-{(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)[C@H]1CC[C@@H](CC1)C(O)=O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H56N6O11/c1-4-10-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-12-6-5-7-13-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-17-29(18-16-28)43(57)58)46-34(50)22-26-11-8-14-30(21-26)59-19-9-20-60-31/h5-8,11-14,21,28-29,31-33,36-37H,4,9-10,15-20,22-25H2,1-3H3,(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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19n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50152750
PNG
(2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carbonyl...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C35H49F2N7O6/c1-35(2,3)29(43-31(47)26(19-8-5-4-6-9-19)42-30(46)24-17-38-14-15-39-24)34(50)44-18-20-10-7-11-22(20)27(44)32(48)41-23(16-25(36)37)28(45)33(49)40-21-12-13-21/h14-15,17,19-23,25-27,29H,4-13,16,18H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t20?,22?,23?,26-,27-,29+/m0/s1
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20n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease in the pNA based inhibition assay


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150591
PNG
((S)-2-{(S)-3-Methyl-2-[(S)-3-methyl-2-(5-1H-tetraz...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C36H53N9O6/c1-6-13-26(32(47)35(50)37-24-15-8-7-9-16-24)38-34(49)31-25-17-12-14-23(25)20-45(31)36(51)30(22(4)5)40-33(48)29(21(2)3)39-28(46)19-11-10-18-27-41-43-44-42-27/h7-9,15-16,21-23,25-26,29-31H,6,10-14,17-20H2,1-5H3,(H,37,50)(H,38,49)(H,39,46)(H,40,48)(H,41,42,43,44)/t23?,25?,26?,29-,30-,31-/m0/s1
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22n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


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

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158796
PNG
(AcAsp-D-Glu-Leu-Glu-Cha-Cys | CHEMBL360025)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C35H56N6O14S/c1-17(2)14-23(39-30(48)22(11-13-27(45)46)38-33(51)28(36-19(4)42)18(3)34(52)53)31(49)37-21(10-12-26(43)44)29(47)40-24(15-20-8-6-5-7-9-20)32(50)41-25(16-56)35(54)55/h17-18,20-25,28,56H,5-16H2,1-4H3,(H,36,42)(H,37,49)(H,38,51)(H,39,48)(H,40,47)(H,41,50)(H,43,44)(H,45,46)(H,52,53)(H,54,55)/t18?,21-,22+,23-,24-,25-,28-/m0/s1
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23n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096410
PNG
(AcAsp-D-Glu-Leu-Glu-Cha-Cys | CHEMBL60967)
Show SMILES CC(C)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](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C34H54N6O14S/c1-17(2)13-22(38-29(48)20(9-11-26(42)43)37-33(52)24(15-28(46)47)35-18(3)41)31(50)36-21(10-12-27(44)45)30(49)39-23(14-19-7-5-4-6-8-19)32(51)40-25(16-55)34(53)54/h17,19-25,55H,4-16H2,1-3H3,(H,35,41)(H,36,50)(H,37,52)(H,38,48)(H,39,49)(H,40,51)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/t20-,21+,22+,23+,24+,25+/m1/s1
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23n/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)


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50084685
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](CS)C(O)=O
Show InChI InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
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25n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187935
PNG
((6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc1cccc(OCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H56N6O9/c1-4-12-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-14-7-5-8-15-28)44-39(52)33-24-31-26-48(33)42(55)37(29-16-9-6-10-17-29)45-34(49)20-19-27-13-11-18-30(23-27)56-21-22-57-31/h5,7-8,11,13-15,18,23,29,31-33,36-37H,4,6,9-10,12,16-17,19-22,24-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32?,33+,36+,37+/m1/s1
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25n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120301
PNG
(CHEMBL322277 | 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](CCc1cccc(c1)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(14-16-33(55)56)50-37(59)27(49)21-34(57)58)40(62)53-36(23(3)4)41(63)54-17-9-12-29(54)39(61)51-32(15-13-24-10-8-11-25(18-24)44(46,47)48)45-64-31-20-26-19-30(42(26,5)6)43(31,7)65-45/h8,10-11,18,22-23,26-32,35-36H,9,12-17,19-21,49H2,1-7H3,(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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25n/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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187929
PNG
((7R,9S,12S)-12-cyclohexyl-15-methyl-11,14-dioxo-2,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)N(C)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H59N7O9/c1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t32-,33?,34+,36+,37+/m1/s1
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26n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150599
PNG
(2-{(S)-2-[(S)-2-Cyclohexyl-2-(2-2H-tetrazol-5-yl-a...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H53N9O6/c1-5-10-23(28(45)32(48)35-21-15-16-21)36-31(47)27-22-14-9-13-20(22)18-43(27)33(49)29(34(2,3)4)38-30(46)26(19-11-7-6-8-12-19)37-25(44)17-24-39-41-42-40-24/h19-23,26-27,29H,5-18H2,1-4H3,(H,35,48)(H,36,47)(H,37,44)(H,38,46)(H,39,40,41,42)/t20?,22?,23?,26-,27-,29+/m0/s1
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30n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


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

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096411
PNG
(AcAsp-Glu-Dif-Ile-Cha-Cys | CHEMBL61390)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(O)=O
Show InChI InChI=1S/C44H60N6O12S/c1-4-25(2)37(42(59)47-31(22-27-14-8-5-9-15-27)40(57)48-33(24-63)44(61)62)49-43(60)38(36(28-16-10-6-11-17-28)29-18-12-7-13-19-29)50-39(56)30(20-21-34(52)53)46-41(58)32(23-35(54)55)45-26(3)51/h6-7,10-13,16-19,25,27,30-33,36-38,63H,4-5,8-9,14-15,20-24H2,1-3H3,(H,45,51)(H,46,58)(H,47,59)(H,48,57)(H,49,60)(H,50,56)(H,52,53)(H,54,55)(H,61,62)/t25-,30+,31+,32+,33-,37-,38+/m1/s1
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30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187927
PNG
((7R,9S,12S)-12-cyclohexyl-18-methyl-11,14-dioxo-2,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cc(C)cc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O9/c1-5-13-33(39(52)41(54)44-25-36(51)47-37(42(55)48(3)4)29-14-8-6-9-15-29)45-40(53)34-24-32-26-49(34)43(56)38(30-16-10-7-11-17-30)46-35(50)23-28-20-27(2)21-31(22-28)57-18-12-19-58-32/h6,8-9,14-15,20-22,30,32-34,37-38H,5,7,10-13,16-19,23-26H2,1-4H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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30n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50024579
PNG
(CHEMBL3084341)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)[C@H]1CC[C@H](CC1)C(O)=O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H56N6O11/c1-4-10-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-12-6-5-7-13-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-17-29(18-16-28)43(57)58)46-34(50)22-26-11-8-14-30(21-26)59-19-9-20-60-31/h5-8,11-14,21,28-29,31-33,36-37H,4,9-10,15-20,22-25H2,1-3H3,(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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30n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150595
PNG
((S)-2-{(S)-3-Methyl-2-[(S)-3-methyl-2-(5-1H-tetraz...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C38H57N9O6/c1-7-14-28(34(49)37(52)39-24(6)25-15-9-8-10-16-25)40-36(51)33-27-18-13-17-26(27)21-47(33)38(53)32(23(4)5)42-35(50)31(22(2)3)41-30(48)20-12-11-19-29-43-45-46-44-29/h8-10,15-16,22-24,26-28,31-33H,7,11-14,17-21H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t24-,26?,27?,28?,31-,32-,33-/m0/s1
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31n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


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

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187937
PNG
((7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cc(OC)cc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O10/c1-5-13-33(39(52)41(54)44-25-36(51)47-37(42(55)48(2)3)28-14-8-6-9-15-28)45-40(53)34-24-32-26-49(34)43(56)38(29-16-10-7-11-17-29)46-35(50)22-27-20-30(57-4)23-31(21-27)58-18-12-19-59-32/h6,8-9,14-15,20-21,23,29,32-34,37-38H,5,7,10-13,16-19,22,24-26H2,1-4H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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32n/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)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50120287
PNG
(CHEMBL109483 | 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](CCc1cccc(C)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C44H67BN6O11/c1-23(2)36(49-39(57)29(15-17-34(52)53)47-38(56)28(46)22-35(54)55)41(59)50-37(24(3)4)42(60)51-18-10-13-30(51)40(58)48-33(16-14-26-12-9-11-25(5)19-26)45-61-32-21-27-20-31(43(27,6)7)44(32,8)62-45/h9,11-12,19,23-24,27-33,36-37H,10,13-18,20-22,46H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t27-,28-,29-,30+,31-,32+,33-,36-,37-,44-/m0/s1
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34n/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


Citation and Details
More data for this
Ligand-Target Pair
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