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Compile Data Set for Download or QSAR

Found 386 hits of ic50 for UniProtKB: A3EZI9   
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)
BDBM50122900
PNG
((5R,8S,11S,14S,17S,20S)-20-acetamido-14-benzhydryl...)
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)NCCc1ccccc1Cl
Show InChI InChI=1S/C51H64ClN7O13S/c1-30(60)54-39(28-43(65)66)50(71)55-37(22-24-42(63)64)48(69)59-45(44(33-16-7-3-8-17-33)34-18-9-4-10-19-34)51(72)56-36(21-23-41(61)62)47(68)57-38(27-31-13-5-2-6-14-31)49(70)58-40(29-73)46(67)53-26-25-32-15-11-12-20-35(32)52/h3-4,7-12,15-20,31,36-40,44-45,73H,2,5-6,13-14,21-29H2,1H3,(H,53,67)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t36-,37-,38-,39-,40-,45-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125474
PNG
((6S,8R)-1-Chloro-8-(3-naphthalen-1-yl-propyl)-4-ox...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12
Show InChI InChI=1S/C43H47BClF3N4O4/c1-5-11-35(44-55-34-23-30-22-33(41(30,2)3)42(34,4)56-44)50-39(53)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(45)51-38(40(54)52(32)36)49-24-25-12-8-18-29(20-25)43(46,47)48/h5-9,12-15,18-20,28,30,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,49,51)(H,50,53)/t28-,30?,32+,33?,34?,35+,42-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


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



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158841
PNG
(4-Hydroxy-4H,6H-furo[3,2-c]pyran-2-one | 4-hydroxy...)
Show SMILES OC1OCC=C2OC(=O)C=C12
Show InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
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n/an/a 3.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro antiviral activity against hepatitis C virus (HCV) NS3 protease using scintillation proximity assay


Bioorg Med Chem Lett 9: 1949-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00321-2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096730
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C48H64F3N7O14/c1-25(2)21-31(42(68)57-34(24-48(49,50)51)39(66)45(71)52-27(4)28-14-9-8-10-15-28)56-46(72)40(47(5,6)7)58-44(70)32(22-29-16-12-11-13-26(29)3)55-41(67)30(17-19-36(60)61)54-43(69)33(23-38(64)65)53-35(59)18-20-37(62)63/h8-16,25,27,30-34,40H,17-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t27-,30-,31-,32-,33-,34+,40+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096726
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccc2ccccc2c1
Show InChI InChI=1S/C52H66F3N7O14/c1-27(2)22-35(46(72)61-38(26-52(53,54)55)43(70)49(75)56-29(4)32-17-16-30-13-10-11-15-33(30)23-32)60-50(76)44(51(5,6)7)62-48(74)36(24-31-14-9-8-12-28(31)3)59-45(71)34(18-20-40(64)65)58-47(73)37(25-42(68)69)57-39(63)19-21-41(66)67/h8-17,23,27,29,34-38,44H,18-22,24-26H2,1-7H3,(H,56,75)(H,57,63)(H,58,73)(H,59,71)(H,60,76)(H,61,72)(H,62,74)(H,64,65)(H,66,67)(H,68,69)/t29-,34-,35-,36-,37-,38+,44+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096734
PNG
((S)-4-[(S)-3-Carboxy-2-(3-carboxy-propionylamino)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccc(O)cc1
Show InChI InChI=1S/C47H62F3N7O15/c1-24(2)19-30(41(68)56-33(22-47(48,49)50)38(66)44(71)51-23-26-11-13-28(58)14-12-26)55-45(72)39(46(4,5)6)57-43(70)31(20-27-10-8-7-9-25(27)3)54-40(67)29(15-17-35(60)61)53-42(69)32(21-37(64)65)52-34(59)16-18-36(62)63/h7-14,24,29-33,39,58H,15-23H2,1-6H3,(H,51,71)(H,52,59)(H,53,69)(H,54,67)(H,55,72)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65)/t29-,30-,31-,32-,33+,39+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096729
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Benzylaminooxaly...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C47H62F3N7O14/c1-25(2)20-30(41(67)56-33(23-47(48,49)50)38(65)44(70)51-24-27-13-8-7-9-14-27)55-45(71)39(46(4,5)6)57-43(69)31(21-28-15-11-10-12-26(28)3)54-40(66)29(16-18-35(59)60)53-42(68)32(22-37(63)64)52-34(58)17-19-36(61)62/h7-15,25,29-33,39H,16-24H2,1-6H3,(H,51,70)(H,52,58)(H,53,68)(H,54,66)(H,55,71)(H,56,67)(H,57,69)(H,59,60)(H,61,62)(H,63,64)/t29-,30-,31-,32-,33+,39+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122902
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{1...)
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)NCCc1ccccc1
Show InChI InChI=1S/C52H65F2N7O13/c1-31(62)56-40(30-44(67)68)51(73)57-37(23-25-43(65)66)49(71)61-46(45(34-18-10-4-11-19-34)35-20-12-5-13-21-35)52(74)58-36(22-24-42(63)64)48(70)59-38(28-33-16-8-3-9-17-33)50(72)60-39(29-41(53)54)47(69)55-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-41,45-46H,3,8-9,16-17,22-30H2,1H3,(H,55,69)(H,56,62)(H,57,73)(H,58,74)(H,59,70)(H,60,72)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t36-,37-,38-,39-,40-,46-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125491
PNG
((6S,8R)-8-Biphenyl-4-ylmethyl-1-chloro-4-oxo-3-(3-...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](Cc2ccc(cc2)-c2ccccc2)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12
Show InChI InChI=1S/C43H45BClF3N4O4/c1-5-10-35(44-55-34-23-31-22-33(41(31,2)3)42(34,4)56-44)50-39(53)32-21-29(19-25-15-17-28(18-16-25)27-12-7-6-8-13-27)36-37(45)51-38(40(54)52(32)36)49-24-26-11-9-14-30(20-26)43(46,47)48/h5-9,11-18,20,29,31-35H,1,10,19,21-24H2,2-4H3,(H,49,51)(H,50,53)/t29-,31?,32+,33?,34?,35+,42-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50096727
PNG
((S)-4-[(S)-3-Carboxy-2-(3-carboxy-propionylamino)-...)
Show SMILES COc1cccc(CNC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)c1
Show InChI InChI=1S/C48H64F3N7O15/c1-25(2)19-31(42(68)57-34(23-48(49,50)51)39(66)45(71)52-24-27-12-10-14-29(20-27)73-7)56-46(72)40(47(4,5)6)58-44(70)32(21-28-13-9-8-11-26(28)3)55-41(67)30(15-17-36(60)61)54-43(69)33(22-38(64)65)53-35(59)16-18-37(62)63/h8-14,20,25,30-34,40H,15-19,21-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t30-,31-,32-,33-,34+,40+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122897
PNG
((5R,8S,11S,14S,17S,20S)-20-acetamido-14-benzhydryl...)
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)NCCc1ccccc1
Show InChI InChI=1S/C51H65N7O13S/c1-31(59)53-39(29-43(64)65)50(70)54-37(23-25-42(62)63)48(68)58-45(44(34-18-10-4-11-19-34)35-20-12-5-13-21-35)51(71)55-36(22-24-41(60)61)47(67)56-38(28-33-16-8-3-9-17-33)49(69)57-40(30-72)46(66)52-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-40,44-45,72H,3,8-9,16-17,22-30H2,1H3,(H,52,66)(H,53,59)(H,54,70)(H,55,71)(H,56,67)(H,57,69)(H,58,68)(H,60,61)(H,62,63)(H,64,65)/t36-,37-,38-,39-,40-,45-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096728
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((S)-1-Amino-2-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](N)C(=O)C(N)=O
Show InChI InChI=1S/C38H56N8O14/c1-18(2)15-22(36(59)46-31(39)29(54)32(40)55)44-37(60)30(38(4,5)6)45-35(58)23(16-20-10-8-7-9-19(20)3)43-33(56)21(11-13-26(48)49)42-34(57)24(17-28(52)53)41-25(47)12-14-27(50)51/h7-10,18,21-24,30-31H,11-17,39H2,1-6H3,(H2,40,55)(H,41,47)(H,42,57)(H,43,56)(H,44,60)(H,45,58)(H,46,59)(H,48,49)(H,50,51)(H,52,53)/t21-,22-,23-,24-,30+,31-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096725
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C(C)C)c1ccccc1
Show InChI InChI=1S/C50H68F3N7O14/c1-26(2)22-32(44(70)58-35(25-50(51,52)53)41(68)47(73)59-40(27(3)4)29-15-10-9-11-16-29)57-48(74)42(49(6,7)8)60-46(72)33(23-30-17-13-12-14-28(30)5)56-43(69)31(18-20-37(62)63)55-45(71)34(24-39(66)67)54-36(61)19-21-38(64)65/h9-17,26-27,31-35,40,42H,18-25H2,1-8H3,(H,54,61)(H,55,71)(H,56,69)(H,57,74)(H,58,70)(H,59,73)(H,60,72)(H,62,63)(H,64,65)(H,66,67)/t31-,32-,33-,34-,35+,40-,42+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against delta receptor of (endomorphin 2) in mouse vas deferens was determined


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096733
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C49H66F3N7O14/c1-8-30(28-15-10-9-11-16-28)54-46(72)40(67)35(25-49(50,51)52)58-43(69)32(22-26(2)3)57-47(73)41(48(5,6)7)59-45(71)33(23-29-17-13-12-14-27(29)4)56-42(68)31(18-20-37(61)62)55-44(70)34(24-39(65)66)53-36(60)19-21-38(63)64/h9-17,26,30-35,41H,8,18-25H2,1-7H3,(H,53,60)(H,54,72)(H,55,70)(H,56,68)(H,57,73)(H,58,69)(H,59,71)(H,61,62)(H,63,64)(H,65,66)/t30-,31-,32-,33-,34-,35+,41+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158797
PNG
(Acetic acid 2-oxo-2,6-dihydro-4H-furo[3,2-c]pyran-...)
Show SMILES CC(=O)OC1OCC=C2OC(=O)C=C12
Show InChI InChI=1S/C9H8O5/c1-5(10)13-9-6-4-8(11)14-7(6)2-3-12-9/h2,4,9H,3H2,1H3
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n/an/a 7.20n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro antiviral activity against hepatitis C virus (HCV) NS3 protease using scintillation proximity assay


Bioorg Med Chem Lett 9: 1949-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00321-2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096732
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)c1ccc2ccccc2c1
Show InChI InChI=1S/C53H68F3N7O14/c1-8-34(33-18-17-30-14-11-12-16-32(30)24-33)58-50(76)44(71)39(27-53(54,55)56)62-47(73)36(23-28(2)3)61-51(77)45(52(5,6)7)63-49(75)37(25-31-15-10-9-13-29(31)4)60-46(72)35(19-21-41(65)66)59-48(74)38(26-43(69)70)57-40(64)20-22-42(67)68/h9-18,24,28,34-39,45H,8,19-23,25-27H2,1-7H3,(H,57,64)(H,58,76)(H,59,74)(H,60,72)(H,61,77)(H,62,73)(H,63,75)(H,65,66)(H,67,68)(H,69,70)/t34-,35-,36-,37-,38-,39+,45+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50109999
PNG
((S)-4-[(S)-3-Carboxy-2-(3-carboxy-propionylamino)-...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(=O)N[C@@H](CC)c1ccccc1
Show InChI InChI=1S/C51H73N7O14/c1-9-11-21-34(43(66)49(71)53-33(10-2)31-18-13-12-14-19-31)54-46(68)36(26-29(3)4)57-50(72)44(51(6,7)8)58-48(70)37(27-32-20-16-15-17-30(32)5)56-45(67)35(22-24-40(60)61)55-47(69)38(28-42(64)65)52-39(59)23-25-41(62)63/h12-20,29,33-38,44H,9-11,21-28H2,1-8H3,(H,52,59)(H,53,71)(H,54,68)(H,55,69)(H,56,67)(H,57,72)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t33-,34-,35-,36-,37-,38-,44+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase


Bioorg Med Chem Lett 12: 641-3 (2002)


Article DOI: 10.1016/s0960-894x(01)00816-2
BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096724
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Aminooxalyl-pent...)
Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C42H63N7O14/c1-8-9-14-25(34(57)36(43)58)45-38(60)27(19-22(2)3)48-41(63)35(42(5,6)7)49-40(62)28(20-24-13-11-10-12-23(24)4)47-37(59)26(15-17-31(51)52)46-39(61)29(21-33(55)56)44-30(50)16-18-32(53)54/h10-13,22,25-29,35H,8-9,14-21H2,1-7H3,(H2,43,58)(H,44,50)(H,45,60)(H,46,61)(H,47,59)(H,48,63)(H,49,62)(H,51,52)(H,53,54)(H,55,56)/t25-,26+,27+,28+,29+,35-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158847
PNG
((R)-1-{[(2S,4R)-1-[(S)-2-((S)-2-Acetylamino-2-cycl...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29+,33-,35-,36-,41+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3 protease


J Med Chem 48: 1-20 (2005)


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


(Hepatitis C virus)
BDBM50216784
PNG
(CHEMBL60795)
Show SMILES Brc1ccc(cc1)C(=O)OC1OCC=C2OC(=O)C=C12
Show InChI InChI=1S/C14H9BrO5/c15-9-3-1-8(2-4-9)13(17)20-14-10-7-12(16)19-11(10)5-6-18-14/h1-5,7,14H,6H2
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n/an/a 13n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro antiviral activity against hepatitis C virus (HCV) NS3 protease using scintillation proximity assay


Bioorg Med Chem Lett 9: 1949-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00321-2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093024
PNG
(1-{[1-(2-{2-[2-(2-Acetylamino-3-carboxy-propionyla...)
Show SMILES CC(C)[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(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C44H58N6O13/c1-24(2)36(42(60)50-22-29(20-33(50)40(58)49-44(18-19-44)43(61)62)63-23-28-14-9-13-26-10-7-8-15-30(26)28)47-41(59)37(27-11-5-4-6-12-27)48-38(56)31(16-17-34(52)53)46-39(57)32(21-35(54)55)45-25(3)51/h7-10,13-15,24,27,29,31-33,36-37H,4-6,11-12,16-23H2,1-3H3,(H,45,51)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,52,53)(H,54,55)(H,61,62)/t29-,31-,32+,33+,36+,37+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


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


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


(Hepatitis C virus)
BDBM50137962
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33+,35+,36+,41-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110000
PNG
((S)-N-[(S)-1-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxal...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C42H65N7O12/c1-10-11-16-26(34(55)36(43)56)45-37(57)27(19-22(2)3)47-41(61)35(42(7,8)9)49-39(59)28(20-25-15-13-12-14-24(25)6)46-40(60)33(23(4)5)48-38(58)29(21-32(53)54)44-30(50)17-18-31(51)52/h12-15,22-23,26-29,33,35H,10-11,16-21H2,1-9H3,(H2,43,56)(H,44,50)(H,45,57)(H,46,60)(H,47,61)(H,48,58)(H,49,59)(H,51,52)(H,53,54)/t26-,27-,28-,29-,33-,35+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase


Bioorg Med Chem Lett 12: 641-3 (2002)


Article DOI: 10.1016/s0960-894x(01)00816-2
BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50169413
PNG
(CHEMBL188984 | Pyrazine-2-carboxylic acid {(S)-1-[...)
Show SMILES CCCCCC(=O)Nc1nnc(s1)S(=O)(=O)NC(=O)CNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
Show InChI InChI=1S/C41H61F2N11O10S2/c1-6-8-10-15-31(55)50-40-52-53-41(65-40)66(63,64)54-32(56)22-46-39(62)34(57)26(20-30(42)43)47-35(58)28(19-25-13-11-9-12-14-25)49-38(61)33(24(5)7-2)51-36(59)27(18-23(3)4)48-37(60)29-21-44-16-17-45-29/h16-17,21,23-28,30,33H,6-15,18-20,22H2,1-5H3,(H,46,62)(H,47,58)(H,48,60)(H,49,61)(H,51,59)(H,54,56)(H,50,52,55)/t24-,26-,27-,28-,33-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease


Bioorg Med Chem Lett 15: 3487-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.003
BindingDB Entry DOI: 10.7270/Q2V12495
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50169419
PNG
(CHEMBL189038 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1
Show InChI InChI=1S/C42H54ClF2N11O10S2/c1-5-23(4)33(52-37(61)28(17-22(2)3)50-38(62)30-20-46-15-16-47-30)39(63)51-29(18-24-9-7-6-8-10-24)36(60)49-27(19-31(44)45)34(58)40(64)48-21-32(57)56-68(65,66)42-55-54-41(67-42)53-35(59)25-11-13-26(43)14-12-25/h11-16,20,22-24,27-29,31,33H,5-10,17-19,21H2,1-4H3,(H,48,64)(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,56,57)(H,53,54,59)/t23-,27-,28-,29-,33-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease


Bioorg Med Chem Lett 15: 3487-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.003
BindingDB Entry DOI: 10.7270/Q2V12495
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125478
PNG
((6S,8R)-1-Chloro-8-(3-naphthalen-2-yl-propyl)-4-ox...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2ccc3ccccc3c2)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12
Show InChI InChI=1S/C43H47BClF3N4O4/c1-5-10-35(44-55-34-23-31-22-33(41(31,2)3)42(34,4)56-44)50-39(53)32-21-29(15-8-11-25-17-18-27-13-6-7-14-28(27)19-25)36-37(45)51-38(40(54)52(32)36)49-24-26-12-9-16-30(20-26)43(46,47)48/h5-7,9,12-14,16-20,29,31-35H,1,8,10-11,15,21-24H2,2-4H3,(H,49,51)(H,50,53)/t29-,31?,32+,33?,34?,35+,42-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50125481
PNG
((6S,8R)-1-Chloro-8-(3-naphthalen-2-yl-propyl)-4-ox...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccc3ccccc3c2)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
Show InChI InChI=1S/C42H47BClF3N4O4/c1-5-34(43-54-33-22-30-21-32(40(30,2)3)41(33,4)55-43)49-38(52)31-20-28(14-8-10-24-16-17-26-12-6-7-13-27(26)18-24)35-36(44)50-37(39(53)51(31)35)48-23-25-11-9-15-29(19-25)42(45,46)47/h6-7,9,11-13,15-19,28,30-34H,5,8,10,14,20-23H2,1-4H3,(H,48,50)(H,49,52)/t28-,30?,31+,32?,33?,34+,41-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50131393
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C38H46N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23?,25-,29?,31-,38-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
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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n/an/a 26n/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 a reverse phase HPLC based assay


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)
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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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


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


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


(Hepatitis C virus)
BDBM50109998
PNG
((S)-N-[(S)-1-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxal...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C47H67N7O13/c1-8-9-19-31(39(60)41(48)61)50-42(62)32(22-27(2)3)52-46(66)40(47(5,6)7)54-44(64)33(23-30-18-14-13-15-28(30)4)51-45(65)35(26-67-25-29-16-11-10-12-17-29)53-43(63)34(24-38(58)59)49-36(55)20-21-37(56)57/h10-18,27,31-35,40H,8-9,19-26H2,1-7H3,(H2,48,61)(H,49,55)(H,50,62)(H,51,65)(H,52,66)(H,53,63)(H,54,64)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40+/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase


Bioorg Med Chem Lett 12: 641-3 (2002)


Article DOI: 10.1016/s0960-894x(01)00816-2
BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158823
PNG
(AcAsp-Glu-Cha-Val-Prb-Cys | CHEMBL179963)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CS)C(O)=O)OCc1ccccc1
Show InChI InChI=1S/C40H58N6O13S/c1-22(2)34(39(56)46-19-26(59-20-25-12-8-5-9-13-25)17-31(46)38(55)44-30(21-60)40(57)58)45-37(54)28(16-24-10-6-4-7-11-24)43-35(52)27(14-15-32(48)49)42-36(53)29(18-33(50)51)41-23(3)47/h5,8-9,12-13,22,24,26-31,34,60H,4,6-7,10-11,14-21H2,1-3H3,(H,41,47)(H,42,53)(H,43,52)(H,44,55)(H,45,54)(H,48,49)(H,50,51)(H,57,58)/t26-,27+,28+,29+,30?,31+,34+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3 protease


J Med Chem 48: 1-20 (2005)


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


(Hepatitis C virus)
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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n/an/a 37n/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 a reverse phase HPLC based assay; <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)
BDBM50110125
PNG
(2-[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)=O
Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32-,38-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50169403
PNG
(CHEMBL183074 | Pyrazine-2-carboxylic acid [(S)-1-(...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1nnn[nH]1
Show InChI InChI=1S/C33H49F2N11O6/c1-5-19(4)27(42-30(49)22(13-18(2)3)40-31(50)24-16-36-11-12-37-24)32(51)41-23(14-20-9-7-6-8-10-20)29(48)39-21(15-25(34)35)28(47)33(52)38-17-26-43-45-46-44-26/h11-12,16,18-23,25,27H,5-10,13-15,17H2,1-4H3,(H,38,52)(H,39,48)(H,40,50)(H,41,51)(H,42,49)(H,43,44,45,46)/t19-,21-,22-,23-,27-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease


Bioorg Med Chem Lett 15: 3487-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.003
BindingDB Entry DOI: 10.7270/Q2V12495
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122892
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{1...)
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)NOCc1ccccc1
Show InChI InChI=1S/C51H63F2N7O14/c1-30(61)54-39(28-43(66)67)49(71)55-36(23-25-42(64)65)47(69)59-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(73)56-35(22-24-41(62)63)46(68)57-37(26-31-14-6-2-7-15-31)48(70)58-38(27-40(52)53)50(72)60-74-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,54,61)(H,55,71)(H,56,73)(H,57,68)(H,58,70)(H,59,69)(H,60,72)(H,62,63)(H,64,65)(H,66,67)/t35-,36-,37-,38-,39-,45-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125486
PNG
((6S,8R)-1-Chloro-8-(3-naphthalen-1-yl-propyl)-3-(3...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(c3)[N+]([O-])=O)c(=O)n12
Show InChI InChI=1S/C42H47BClN5O6/c1-5-11-35(43-54-34-23-29-22-33(41(29,2)3)42(34,4)55-43)46-39(50)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(44)47-38(40(51)48(32)36)45-24-25-12-8-18-30(20-25)49(52)53/h5-9,12-15,18-20,28-29,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,45,47)(H,46,50)/t28-,29?,32+,33?,34?,35+,42-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50110003
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxalyl-pent...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C49H68N8O12/c1-8-9-17-33(41(63)43(50)64)53-45(66)35(23-27(2)3)56-48(69)42(49(5,6)7)57-47(68)37(24-29-15-11-10-14-28(29)4)55-44(65)34(19-21-39(59)60)54-46(67)36(52-38(58)20-22-40(61)62)25-30-26-51-32-18-13-12-16-31(30)32/h10-16,18,26-27,33-37,42,51H,8-9,17,19-25H2,1-7H3,(H2,50,64)(H,52,58)(H,53,66)(H,54,67)(H,55,65)(H,56,69)(H,57,68)(H,59,60)(H,61,62)/t33-,34-,35-,36-,37-,42+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase


Bioorg Med Chem Lett 12: 641-3 (2002)


Article DOI: 10.1016/s0960-894x(01)00816-2
BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110002
PNG
((S)-4-[(S)-1-({[(S)-1-((S)-1-Aminooxalyl-pentylcar...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)c1ccccc1)C(=O)C(N)=O
Show InChI InChI=1S/C44H59N7O14/c1-5-6-16-28(38(59)39(45)60)47-41(62)30(21-24(2)3)50-44(65)37(26-13-8-7-9-14-26)51-43(64)31(22-27-15-11-10-12-25(27)4)49-40(61)29(17-19-34(53)54)48-42(63)32(23-36(57)58)46-33(52)18-20-35(55)56/h7-15,24,28-32,37H,5-6,16-23H2,1-4H3,(H2,45,60)(H,46,52)(H,47,62)(H,48,63)(H,49,61)(H,50,65)(H,51,64)(H,53,54)(H,55,56)(H,57,58)/t28-,29-,30-,31-,32-,37-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase


Bioorg Med Chem Lett 12: 641-3 (2002)


Article DOI: 10.1016/s0960-894x(01)00816-2
BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125489
PNG
((6S,8R)-1-Chloro-8-(4-methoxy-benzyl)-4-oxo-3-(3-t...)
Show SMILES COc1ccc(C[C@@H]2C[C@@H](C(=O)N[C@@H](CC=C)B3OC4CC5CC(C5(C)C)[C@@]4(C)O3)n3c2c(Cl)nc(NCc2cccc(c2)C(F)(F)F)c3=O)cc1
Show InChI InChI=1S/C38H43BClF3N4O5/c1-6-8-30(39-51-29-19-25-18-28(36(25,2)3)37(29,4)52-39)45-34(48)27-17-23(15-21-11-13-26(50-5)14-12-21)31-32(40)46-33(35(49)47(27)31)44-20-22-9-7-10-24(16-22)38(41,42)43/h6-7,9-14,16,23,25,27-30H,1,8,15,17-20H2,2-5H3,(H,44,46)(H,45,48)/t23-,25?,27+,28?,29?,30+,37-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50169421
PNG
(CHEMBL424999 | Pyrazine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cc(Cl)cc(c1)S(N)(=O)=O
Show InChI InChI=1S/C39H54ClF2N9O11S2/c1-5-22(4)33(50-36(55)28(13-21(2)3)48-37(56)30-19-44-11-12-45-30)38(57)49-29(14-23-9-7-6-8-10-23)35(54)47-27(18-31(41)42)34(53)39(58)46-20-32(52)51-64(61,62)26-16-24(40)15-25(17-26)63(43,59)60/h11-12,15-17,19,21-23,27-29,31,33H,5-10,13-14,18,20H2,1-4H3,(H,46,58)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,51,52)(H2,43,59,60)/t22-,27-,28-,29-,33-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease


Bioorg Med Chem Lett 15: 3487-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.003
BindingDB Entry DOI: 10.7270/Q2V12495
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158813
PNG
(AcAsp-Glu-Cha-Val-Prb-Cpg | CHEMBL360983)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N1C[C@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1ccccc1
Show InChI InChI=1S/C41H58N6O13/c1-23(2)34(39(57)47-21-27(60-22-26-12-8-5-9-13-26)19-31(47)38(56)46-41(16-17-41)40(58)59)45-37(55)29(18-25-10-6-4-7-11-25)44-35(53)28(14-15-32(49)50)43-36(54)30(20-33(51)52)42-24(3)48/h5,8-9,12-13,23,25,27-31,34H,4,6-7,10-11,14-22H2,1-3H3,(H,42,48)(H,43,54)(H,44,53)(H,45,55)(H,46,56)(H,49,50)(H,51,52)(H,58,59)/t27-,28-,29-,30-,31-,34-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3 protease


J Med Chem 48: 1-20 (2005)


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


(Hepatitis C virus)
BDBM50131396
PNG
(4-[2-(2-{[(2S,4R)-1-((S)-2-tert-Butoxycarbonylamin...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C45H51F4N5O9/c1-44(2,3)38(53-43(60)63-45(4,5)6)41(57)54-23-27(62-36-21-32(24-11-9-8-10-12-24)51-33-19-26(61-7)13-14-29(33)36)20-35(54)40(56)52-34(22-37(48)49)39(55)50-16-15-28-30(46)17-25(42(58)59)18-31(28)47/h8-14,17-19,21,27,34-35,37-38H,15-16,20,22-23H2,1-7H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t27-,34?,35+,38-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125475
PNG
((6S,8R)-1-Chloro-3-(3-fluoro-benzylamino)-8-(3-nap...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(F)c3)c(=O)n12
Show InChI InChI=1S/C42H47BClFN4O4/c1-5-11-35(43-52-34-23-29-22-33(41(29,2)3)42(34,4)53-43)47-39(50)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(44)48-38(40(51)49(32)36)46-24-25-12-8-18-30(45)20-25/h5-9,12-15,18-20,28-29,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,46,48)(H,47,50)/t28-,29?,32+,33?,34?,35+,42-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50125485
PNG
((6S,8R)-1-Chloro-3-(3-methoxy-benzylamino)-8-(3-na...)
Show SMILES COc1cccc(CNc2nc(Cl)c3[C@H](CCCc4cccc5ccccc45)C[C@@H](C(=O)N[C@@H](CC=C)B4OC5CC6CC(C6(C)C)[C@@]5(C)O4)n3c2=O)c1
Show InChI InChI=1S/C43H50BClN4O5/c1-6-12-36(44-53-35-24-30-23-34(42(30,2)3)43(35,4)54-44)47-40(50)33-22-29(18-11-17-28-16-10-15-27-14-7-8-20-32(27)28)37-38(45)48-39(41(51)49(33)37)46-25-26-13-9-19-31(21-26)52-5/h6-10,13-16,19-21,29-30,33-36H,1,11-12,17-18,22-25H2,2-5H3,(H,46,48)(H,47,50)/t29-,30?,33+,34?,35?,36+,43-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50125476
PNG
((6S,8R)-1-Chloro-8-(4-methyl-benzyl)-4-oxo-3-(3-tr...)
Show SMILES Cc1ccc(C[C@@H]2C[C@@H](C(=O)N[C@@H](CC=C)B3OC4CC5CC(C5(C)C)[C@@]4(C)O3)n3c2c(Cl)nc(NCc2cccc(c2)C(F)(F)F)c3=O)cc1
Show InChI InChI=1S/C38H43BClF3N4O4/c1-6-8-30(39-50-29-19-26-18-28(36(26,3)4)37(29,5)51-39)45-34(48)27-17-24(15-22-13-11-21(2)12-14-22)31-32(40)46-33(35(49)47(27)31)44-20-23-9-7-10-25(16-23)38(41,42)43/h6-7,9-14,16,24,26-30H,1,8,15,17-20H2,2-5H3,(H,44,46)(H,45,48)/t24-,26?,27+,28?,29?,30+,37-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50125483
PNG
((6S,8R)-1-Chloro-4-oxo-8-(3-phenyl-propyl)-3-(3-tr...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12
Show InChI InChI=1S/C39H45BClF3N4O4/c1-5-11-31(40-51-30-21-27-20-29(37(27,2)3)38(30,4)52-40)46-35(49)28-19-25(16-9-14-23-12-7-6-8-13-23)32-33(41)47-34(36(50)48(28)32)45-22-24-15-10-17-26(18-24)39(42,43)44/h5-8,10,12-13,15,17-18,25,27-31H,1,9,11,14,16,19-22H2,2-4H3,(H,45,47)(H,46,49)/t25-,27?,28+,29?,30?,31+,38-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


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


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


(Hepatitis C virus)
BDBM50169415
PNG
(CHEMBL188449 | Pyrazine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C45H58F2N8O9S/c1-5-28(4)39(54-42(59)34(21-27(2)3)52-43(60)36-25-48-19-20-49-36)44(61)53-35(22-29-13-8-6-9-14-29)41(58)51-33(24-37(46)47)40(57)45(62)50-26-38(56)55-65(63,64)32-18-12-17-31(23-32)30-15-10-7-11-16-30/h7,10-12,15-20,23,25,27-29,33-35,37,39H,5-6,8-9,13-14,21-22,24,26H2,1-4H3,(H,50,62)(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H,55,56)/t28-,33-,34-,35-,39-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease


Bioorg Med Chem Lett 15: 3487-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.003
BindingDB Entry DOI: 10.7270/Q2V12495
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125376
PNG
(CHEMBL275290 | {(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C33H49F2N7O8/c1-5-19(4)27(42-30(47)22(13-18(2)3)40-31(48)24-16-36-11-12-37-24)32(49)41-23(14-20-9-7-6-8-10-20)29(46)39-21(15-25(34)35)28(45)33(50)38-17-26(43)44/h11-12,16,18-23,25,27H,5-10,13-15,17H2,1-4H3,(H,38,50)(H,39,46)(H,40,48)(H,41,49)(H,42,47)(H,43,44)/t19-,21-,22-,23-,27-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease


Bioorg Med Chem Lett 15: 3487-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.003
BindingDB Entry DOI: 10.7270/Q2V12495
More data for this
Ligand-Target Pair
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