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Compile Data Set for Download or QSAR

Found 139 hits with Last Name = 'courtney' and Initial = 'lf'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143464
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143458
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H57N7O6/c1-7-11-25(29(44)34(48)39-23-14-15-23)40-33(47)28-24(21(2)3)16-19-43(28)35(49)30(36(4,5)6)42-32(46)27(22-12-9-8-10-13-22)41-31(45)26-20-37-17-18-38-26/h17-18,20-25,27-28,30-31,41,45H,7-16,19H2,1-6H3,(H,39,48)(H,40,47)(H,42,46)/t24-,25+,27-,28+,30+,31?/m1/s1
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90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143472
PNG
((4S,5R)-3-sec-Butyl-1-((R)-2-{2-cyclohexyl-2-[(hyd...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)CC)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H59N7O6/c1-7-12-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25(22(3)8-2)17-20-44(29)36(50)31(37(4,5)6)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-18-19-39-27/h18-19,21-26,28-29,31-32,42,46H,7-17,20H2,1-6H3,(H,40,49)(H,41,48)(H,43,47)/t22?,25-,26+,28-,29+,31+,32?/m1/s1
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143459
PNG
((4S,5R)-3-Cyclohexyl-1-((R)-2-{2-cyclohexyl-2-[(hy...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C39H61N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33-34,44,48H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,45,49)/t27-,28+,30-,31+,33+,34?/m1/s1
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135430
PNG
(CHEMBL434033 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(O)=O)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C36H48N4O9/c1-6-26(20-41)37-33(45)28-18-27(49-36(48)25-16-15-23-11-7-8-12-24(23)17-25)19-40(28)35(47)32(22(4)5)39-34(46)31(21(2)3)38-29(42)13-9-10-14-30(43)44/h7-8,11-12,15-17,20-22,26-28,31-32H,6,9-10,13-14,18-19H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t26-,27+,28-,31+,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143470
PNG
(2-((S)-3-{[(4S,5R)-3-sec-Butyl-1-((R)-3-methyl-2-{...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(C)CC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C39H55N7O8/c1-8-13-27(33(47)37(51)43-28(39(53)54)20-25-14-11-10-12-15-25)42-36(50)32-26(24(7)9-2)16-19-46(32)38(52)31(23(5)6)45-35(49)30(22(3)4)44-34(48)29-21-40-17-18-41-29/h10-12,14-15,17-18,21-24,26-28,30-32H,8-9,13,16,19-20H2,1-7H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24?,26-,27+,28+,30-,31-,32+/m1/s1
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120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143469
PNG
((4S,5S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C35H55N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29-30,40,44H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,41,45)/t21-,24-,26+,27-,29-,30?/m0/s1
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150n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143471
PNG
((4S,5S)-2-[1-((S)-(S)-1-Carboxy-2-phenyl-ethylamin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)OC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C37H49N7O10/c1-7-11-24(30(45)34(49)41-25(36(51)52)18-22-12-9-8-10-13-22)40-33(48)29-23(37(53)54-6)14-17-44(29)35(50)28(21(4)5)43-32(47)27(20(2)3)42-31(46)26-19-38-15-16-39-26/h8-10,12-13,15-16,19-21,23-25,27-29H,7,11,14,17-18H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25-,27+,28+,29-/m0/s1
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180n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141198
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H54N8O8/c1-6-12-32(37(52)41(56)46-22-28-13-8-7-9-14-28)47-39(54)34-21-31(59-43(58)50-20-17-29-15-10-11-16-30(29)24-50)25-51(34)42(57)36(27(4)5)49-40(55)35(26(2)3)48-38(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34-36H,6,12,17,20-22,24-25H2,1-5H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32?,34+,35-,36-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141194
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C42H51N7O8/c1-6-12-31(37(51)36(50)28-14-8-7-9-15-28)45-39(53)33-21-30(57-42(56)48-20-17-27-13-10-11-16-29(27)23-48)24-49(33)41(55)35(26(4)5)47-40(54)34(25(2)3)46-38(52)32-22-43-18-19-44-32/h7-11,13-16,18-19,22,25-26,30-31,33-35H,6,12,17,20-21,23-24H2,1-5H3,(H,45,53)(H,46,52)(H,47,54)/t30-,31?,33+,34-,35-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.03)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141210
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H50N8O10/c1-6-9-26(32(49)36(53)41-18-29(47)48)42-34(51)28-16-25(56-38(55)45-15-12-23-10-7-8-11-24(23)19-45)20-46(28)37(54)31(22(4)5)44-35(52)30(21(2)3)43-33(50)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,53)(H,42,51)(H,43,50)(H,44,52)(H,47,48)/t25-,26?,28+,30-,31-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141206
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C44H56N8O8/c1-7-13-33(38(53)42(57)47-28(6)29-14-9-8-10-15-29)48-40(55)35-22-32(60-44(59)51-21-18-30-16-11-12-17-31(30)24-51)25-52(35)43(58)37(27(4)5)50-41(56)36(26(2)3)49-39(54)34-23-45-19-20-46-34/h8-12,14-17,19-20,23,26-28,32-33,35-37H,7,13,18,21-22,24-25H2,1-6H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t28-,32+,33?,35-,36+,37+/m0/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.10)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141196
PNG
(1-[3-methyl-2-[2-methyl-1-(2-pyrazinylcarboxamido)...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](C)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C49H58N8O9/c1-7-13-37(43(59)47(63)52-30(6)42(58)36-19-12-17-32-15-10-11-18-35(32)36)53-45(61)39-24-34(66-49(65)56-23-20-31-14-8-9-16-33(31)26-56)27-57(39)48(64)41(29(4)5)55-46(62)40(28(2)3)54-44(60)38-25-50-21-22-51-38/h8-12,14-19,21-22,25,28-30,34,37,39-41H,7,13,20,23-24,26-27H2,1-6H3,(H,52,63)(H,53,61)(H,54,60)(H,55,62)/t30-,34+,37?,39-,40+,41+/m0/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141199
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid 5-[(...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(C)C(O)=O
Show InChI InChI=1S/C39H52N8O10/c1-7-10-27(32(48)36(52)42-23(6)38(54)55)43-34(50)29-17-26(57-39(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(53)31(22(4)5)45-35(51)30(21(2)3)44-33(49)28-18-40-14-15-41-28/h8-9,11-12,14-15,18,21-23,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)(H,54,55)/t23?,26-,27?,29+,30-,31-/m1/s1
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200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143473
PNG
(2-((S)-3-{[(4S,5S)-3-Allyl-1-((R)-3-methyl-2-{(R)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC=C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H51N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h7,9-11,14-15,17-18,21-23,25-27,29-31H,1,8,12-13,16,19-20H2,2-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1
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210n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141203
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C44H56N8O8/c1-6-12-33(38(53)42(57)47-19-17-29-13-8-7-9-14-29)48-40(55)35-23-32(60-44(59)51-22-18-30-15-10-11-16-31(30)25-51)26-52(35)43(58)37(28(4)5)50-41(56)36(27(2)3)49-39(54)34-24-45-20-21-46-34/h7-11,13-16,20-21,24,27-28,32-33,35-37H,6,12,17-19,22-23,25-26H2,1-5H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t32-,33?,35+,36-,37-/m1/s1
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210n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143462
PNG
(2-((S)-3-{[(4S,5S)-3-Ethyl-1-((R)-3-methyl-2-{(R)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C37H51N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h9-11,13-14,16-17,20-22,24-26,28-30H,7-8,12,15,18-19H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25-,26-,28+,29+,30-/m0/s1
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220n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141202
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C39H52N8O8/c1-6-9-28(33(48)37(52)42-26-12-13-26)43-35(50)30-18-27(55-39(54)46-17-14-24-10-7-8-11-25(24)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h7-8,10-11,15-16,19,22-23,26-28,30-32H,6,9,12-14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1
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<220n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143467
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCC1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C38H59N7O6/c1-5-11-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23-12-9-10-13-23)18-21-45(30)37(51)32(38(2,3)4)44-34(48)29(24-14-7-6-8-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,5-18,21H2,1-4H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1
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250n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141186
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCc1nnn[nH]1
Show InChI InChI=1S/C38H50N12O8/c1-6-9-26(32(51)36(55)41-18-29-45-47-48-46-29)42-34(53)28-16-25(58-38(57)49-15-12-23-10-7-8-11-24(23)19-49)20-50(28)37(56)31(22(4)5)44-35(54)30(21(2)3)43-33(52)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,55)(H,42,53)(H,43,52)(H,44,54)(H,45,46,47,48)/t25-,26?,28+,30-,31-/m1/s1
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290n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143466
PNG
((4S,5S)-3-Benzyl-1-((R)-2-{2-cyclohexyl-2-[(hydrox...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C40H57N7O6/c1-5-12-29(33(48)38(52)43-28-17-18-28)44-37(51)32-27(23-25-13-8-6-9-14-25)19-22-47(32)39(53)34(40(2,3)4)46-36(50)31(26-15-10-7-11-16-26)45-35(49)30-24-41-20-21-42-30/h6,8-9,13-14,20-21,24,26-29,31-32,34-35,45,49H,5,7,10-12,15-19,22-23H2,1-4H3,(H,43,52)(H,44,51)(H,46,50)/t27-,29+,31-,32+,34+,35?/m1/s1
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310n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143468
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(CC)CC)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C38H61N7O6/c1-7-13-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23(8-2)9-3)18-21-45(30)37(51)32(38(4,5)6)44-34(48)29(24-14-11-10-12-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,7-18,21H2,1-6H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1
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330n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135432
PNG
(CHEMBL340890 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H42N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-15,17,19-21,25-26,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,28-,29+,30+/m0/s1
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141207
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C43H53N7O8/c1-6-12-32(38(52)35(51)21-28-13-8-7-9-14-28)46-40(54)34-22-31(58-43(57)49-20-17-29-15-10-11-16-30(29)24-49)25-50(34)42(56)37(27(4)5)48-41(55)36(26(2)3)47-39(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34,36-37H,6,12,17,20-22,24-25H2,1-5H3,(H,46,54)(H,47,53)(H,48,55)/t31-,32?,34+,36-,37-/m1/s1
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430n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143460
PNG
((2S,3R)-3-tert-Butyl-1-((R)-2-{(R)-2-cyclohexyl-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H59N7O6/c1-8-12-25(29(45)34(49)40-23-15-16-23)41-33(48)28-24(36(2,3)4)17-20-44(28)35(50)30(37(5,6)7)43-32(47)27(22-13-10-9-11-14-22)42-31(46)26-21-38-18-19-39-26/h18-19,21-25,27-28,30-31,42,46H,8-17,20H2,1-7H3,(H,40,49)(H,41,48)(H,43,47)/t24-,25-,27+,28-,30-,31?/m0/s1
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460n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141193
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C39H54N8O8/c1-8-11-28(33(48)37(52)42-24(6)7)43-35(50)30-18-27(55-39(54)46-17-14-25-12-9-10-13-26(25)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h9-10,12-13,15-16,19,22-24,27-28,30-32H,8,11,14,17-18,20-21H2,1-7H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1
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520n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141212
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(CO)C(O)=O
Show InChI InChI=1S/C39H52N8O11/c1-6-9-26(32(49)36(53)43-28(20-48)38(55)56)42-34(51)29-16-25(58-39(57)46-15-12-23-10-7-8-11-24(23)18-46)19-47(29)37(54)31(22(4)5)45-35(52)30(21(2)3)44-33(50)27-17-40-13-14-41-27/h7-8,10-11,13-14,17,21-22,25-26,28-31,48H,6,9,12,15-16,18-20H2,1-5H3,(H,42,51)(H,43,53)(H,44,50)(H,45,52)(H,55,56)/t25-,26?,28?,29+,30-,31-/m1/s1
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540n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141188
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CCC1
Show InChI InChI=1S/C40H54N8O8/c1-6-10-29(34(49)38(53)43-27-13-9-14-27)44-36(51)31-19-28(56-40(55)47-18-15-25-11-7-8-12-26(25)21-47)22-48(31)39(54)33(24(4)5)46-37(52)32(23(2)3)45-35(50)30-20-41-16-17-42-30/h7-8,11-12,16-17,20,23-24,27-29,31-33H,6,9-10,13-15,18-19,21-22H2,1-5H3,(H,43,53)(H,44,51)(H,45,50)(H,46,52)/t28-,29?,31+,32-,33-/m1/s1
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800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135442
PNG
((S)-4-Acetylamino-4-[(S)-1-((S)-1-{(S)-1-[(2S,4R)-...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C37H54N6O12/c1-7-24(18-44)39-35(52)28-15-25(55-19-23-11-9-8-10-12-23)17-43(28)37(54)32(21(4)5)42-36(53)31(20(2)3)41-34(51)27(16-30(48)49)40-33(50)26(38-22(6)45)13-14-29(46)47/h8-12,18,20-21,24-28,31-32H,7,13-17,19H2,1-6H3,(H,38,45)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,46,47)(H,48,49)/t24-,25+,26-,27-,28-,31-,32-/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141217
PNG
(1,2,3,4-Tetrahydro-naphthalene-2-carboxylic acid (...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CC(CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)C1CCc2ccccc2C1)C=O
Show InChI InChI=1S/C35H46N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-10,13-14,17,19-21,24-26,28-30H,6,11-12,15-16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t24?,25-,26?,28-,29+,30+/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 was determined


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135437
PNG
(3,4-Dihydro-2H-quinoline-1-carboxylic acid (3R,5S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCCc2ccccc12)C=O
Show InChI InChI=1S/C34H45N7O7/c1-6-23(19-42)37-31(44)27-16-24(48-34(47)40-15-9-11-22-10-7-8-12-26(22)40)18-41(27)33(46)29(21(4)5)39-32(45)28(20(2)3)38-30(43)25-17-35-13-14-36-25/h7-8,10,12-14,17,19-21,23-24,27-29H,6,9,11,15-16,18H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/t23-,24+,27-,28+,29+/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141219
PNG
(CHEMBL407433 | Pyrazine-2-carboxylic acid [(R)-1-(...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C40H51N7O7/c1-7-30(35(48)39(52)43-26(6)28-16-12-9-13-17-28)44-37(50)32-20-29(54-23-27-14-10-8-11-15-27)22-47(32)40(53)34(25(4)5)46-38(51)33(24(2)3)45-36(49)31-21-41-18-19-42-31/h8-19,21,24-26,29-30,32-34H,7,20,22-23H2,1-6H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t26-,29+,30-,32-,33+,34+/m0/s1
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920n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141219
PNG
(CHEMBL407433 | Pyrazine-2-carboxylic acid [(R)-1-(...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C40H51N7O7/c1-7-30(35(48)39(52)43-26(6)28-16-12-9-13-17-28)44-37(50)32-20-29(54-23-27-14-10-8-11-15-27)22-47(32)40(53)34(25(4)5)46-38(51)33(24(2)3)45-36(49)31-21-41-18-19-42-31/h8-19,21,24-26,29-30,32-34H,7,20,22-23H2,1-6H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t26-,29+,30-,32-,33+,34+/m0/s1
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920n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141209
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N1CCC1
Show InChI InChI=1S/C39H52N8O8/c1-6-10-28(33(48)38(53)45-16-9-17-45)42-35(50)30-19-27(55-39(54)46-18-13-25-11-7-8-12-26(25)21-46)22-47(30)37(52)32(24(4)5)44-36(51)31(23(2)3)43-34(49)29-20-40-14-15-41-29/h7-8,11-12,14-15,20,23-24,27-28,30-32H,6,9-10,13,16-19,21-22H2,1-5H3,(H,42,50)(H,43,49)(H,44,51)/t27-,28?,30+,31-,32-/m1/s1
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970n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141190
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCC#N
Show InChI InChI=1S/C38H49N9O8/c1-6-9-27(32(48)36(52)42-14-13-39)43-34(50)29-18-26(55-38(54)46-17-12-24-10-7-8-11-25(24)20-46)21-47(29)37(53)31(23(4)5)45-35(51)30(22(2)3)44-33(49)28-19-40-15-16-41-28/h7-8,10-11,15-16,19,22-23,26-27,29-31H,6,9,12,14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t26-,27?,29+,30-,31-/m1/s1
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1.12E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143465
PNG
(2-((S)-3-{[(4S,5S)-1-((R)-3-Methyl-2-{(R)-3-methyl...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CCC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H53N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h9-11,14-15,17-18,21-23,25-27,29-31H,7-8,12-13,16,19-20H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143461
PNG
((S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin-2-y...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143463
PNG
(CHEMBL177235 | Pyrazine-2-carboxylic acid [(R)-2-m...)
Show SMILES CC[C@H](NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C34H47N7O6/c1-8-24(29(42)33(46)37-22(7)23-12-10-9-11-13-23)38-32(45)28-21(6)14-17-41(28)34(47)27(20(4)5)40-31(44)26(19(2)3)39-30(43)25-18-35-15-16-36-25/h9-13,15-16,18-22,24,26-28H,8,14,17H2,1-7H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t21-,22-,24-,26+,27+,28-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141191
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N1C[C@@H]1c1ccccc1
Show InChI InChI=1S/C44H54N8O8/c1-6-12-32(38(53)43(58)52-25-35(52)29-14-8-7-9-15-29)47-40(55)34-21-31(60-44(59)50-20-17-28-13-10-11-16-30(28)23-50)24-51(34)42(57)37(27(4)5)49-41(56)36(26(2)3)48-39(54)33-22-45-18-19-46-33/h7-11,13-16,18-19,22,26-27,31-32,34-37H,6,12,17,20-21,23-25H2,1-5H3,(H,47,55)(H,48,54)(H,49,56)/t31-,32?,34+,35-,36-,37-,52?/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141197
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C44H54N8O10/c1-6-12-32(38(55)43(60)51(25-35(53)54)30-15-8-7-9-16-30)47-40(57)34-21-31(62-44(61)50-20-17-28-13-10-11-14-29(28)23-50)24-52(34)42(59)37(27(4)5)49-41(58)36(26(2)3)48-39(56)33-22-45-18-19-46-33/h7-11,13-16,18-19,22,26-27,31-32,34,36-37H,6,12,17,20-21,23-25H2,1-5H3,(H,47,57)(H,48,56)(H,49,58)(H,53,54)/t31-,32?,34+,36-,37-/m1/s1
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1.63E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135429
PNG
(CHEMBL335769 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H44N6O6/c1-6-26(19-42)38-33(44)29-16-27(47-20-23-11-12-24-9-7-8-10-25(24)15-23)18-41(29)35(46)31(22(4)5)40-34(45)30(21(2)3)39-32(43)28-17-36-13-14-37-28/h7-15,17,19,21-22,26-27,29-31H,6,16,18,20H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t26-,27+,29-,30+,31+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135439
PNG
(CHEMBL128918 | Naphthalene-1-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1cccc2ccccc12)C=O
Show InChI InChI=1S/C35H42N6O7/c1-6-23(19-42)38-32(44)28-16-24(48-35(47)26-13-9-11-22-10-7-8-12-25(22)26)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-14-15-37-27/h7-15,17,19-21,23-24,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t23-,24+,28-,29+,30+/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135434
PNG
(CHEMBL339075 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)Oc1cccc2ccccc12)C=O
Show InChI InChI=1S/C34H42N6O6/c1-6-23(19-41)37-32(43)27-16-24(46-28-13-9-11-22-10-7-8-12-25(22)28)18-40(27)34(45)30(21(4)5)39-33(44)29(20(2)3)38-31(42)26-17-35-14-15-36-26/h7-15,17,19-21,23-24,27,29-30H,6,16,18H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/t23-,24+,27-,29+,30+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.10E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135441
PNG
(2-[(3R,5S)-5-((S)-1-Formyl-propylcarbamoyl)-1-((R)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1ccccc1C(=O)OC)C=O
Show InChI InChI=1S/C33H43N7O9/c1-7-20(17-41)36-29(43)25-14-21(49-33(47)37-23-11-9-8-10-22(23)32(46)48-6)16-40(25)31(45)27(19(4)5)39-30(44)26(18(2)3)38-28(42)24-15-34-12-13-35-24/h8-13,15,17-21,25-27H,7,14,16H2,1-6H3,(H,36,43)(H,37,47)(H,38,42)(H,39,44)/t20-,21+,25-,26+,27+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.50E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141211
PNG
(CHEMBL287455 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C(=O)C(=O)C(C)C
Show InChI InChI=1S/C35H48N6O7/c1-8-25(31(43)30(42)22(6)7)38-33(45)27-16-24(48-19-23-12-10-9-11-13-23)18-41(27)35(47)29(21(4)5)40-34(46)28(20(2)3)39-32(44)26-17-36-14-15-37-26/h9-15,17,20-22,24-25,27-29H,8,16,18-19H2,1-7H3,(H,38,45)(H,39,44)(H,40,46)/t24-,25+,27+,28-,29-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.70E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135440
PNG
(CHEMBL334814 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1cccc2ccccc12)C=O
Show InChI InChI=1S/C35H44N6O6/c1-6-25(19-42)38-33(44)29-16-26(47-20-24-12-9-11-23-10-7-8-13-27(23)24)18-41(29)35(46)31(22(4)5)40-34(45)30(21(2)3)39-32(43)28-17-36-14-15-37-28/h7-15,17,19,21-22,25-26,29-31H,6,16,18,20H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,29-,30+,31+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135438
PNG
(CHEMBL339012 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)(F)F)C=O)OCc1ccccc1
Show InChI InChI=1S/C31H39F3N6O6/c1-18(2)25(38-27(42)23-14-35-10-11-36-23)29(44)39-26(19(3)4)30(45)40-15-22(46-17-20-8-6-5-7-9-20)12-24(40)28(43)37-21(16-41)13-31(32,33)34/h5-11,14,16,18-19,21-22,24-26H,12-13,15,17H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)/t21?,22-,24+,25+,26+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.10E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135443
PNG
((2,5-Dichloro-phenyl)-carbamic acid (3R,5S)-5-((S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1cc(Cl)ccc1Cl)C=O
Show InChI InChI=1S/C31H39Cl2N7O7/c1-6-19(15-41)36-28(43)24-12-20(47-31(46)37-22-11-18(32)7-8-21(22)33)14-40(24)30(45)26(17(4)5)39-29(44)25(16(2)3)38-27(42)23-13-34-9-10-35-23/h7-11,13,15-17,19-20,24-26H,6,12,14H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t19-,20+,24-,25+,26+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.20E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135447
PNG
(CHEMBL408494 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C32H44N6O6/c1-6-10-23(18-39)35-30(41)26-15-24(44-19-22-11-8-7-9-12-22)17-38(26)32(43)28(21(4)5)37-31(42)27(20(2)3)36-29(40)25-16-33-13-14-34-25/h7-9,11-14,16,18,20-21,23-24,26-28H,6,10,15,17,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t23-,24+,26-,27-,28-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.80E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135449
PNG
(CHEMBL130397 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)Oc1ccccc1)C=O
Show InChI InChI=1S/C30H40N6O6/c1-6-20(17-37)33-28(39)24-14-22(42-21-10-8-7-9-11-21)16-36(24)30(41)26(19(4)5)35-29(40)25(18(2)3)34-27(38)23-15-31-12-13-32-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t20-,22+,24-,25+,26+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
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