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Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'lovey' and Initial = 'rg'   
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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9684
PNG
(2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9689
PNG
(SCH446211 (SCH6) Analog 22 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9686
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9688
PNG
(SCH446211 (SCH6) Analog 21 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H56N6O8/c1-12-16-23(28(45)31(47)38-19-24(44)40-26(32(48)42(10)11)21-17-14-13-15-18-21)39-30(46)27-25-22(37(25,8)9)20-43(27)33(49)29(35(2,3)4)41-34(50)51-36(5,6)7/h13-15,17-18,22-23,25-27,29H,12,16,19-20H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t22-,23?,25-,26-,27-,29+/m0/s1
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14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12287
PNG
(SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19?,20-,21-,22-/m0/s1
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15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9685
PNG
(2-methylpropyl N-[(2S)-1-[(1S,3aR,6aS)-1-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1
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15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9687
PNG
(2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-({1-[({[(S)...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H56N6O8/c1-11-15-24(29(45)32(47)38-18-25(44)40-27(33(48)42(9)10)22-16-13-12-14-17-22)39-31(46)28-26-23(37(26,7)8)19-43(28)34(49)30(36(4,5)6)41-35(50)51-20-21(2)3/h12-14,16-17,21,23-24,26-28,30H,11,15,18-20H2,1-10H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23-,24?,26-,27-,28-,30+/m0/s1
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16 -45.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9683
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-4-(tert-butoxy)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)OC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H60N6O9/c1-12-16-26(30(46)33(48)39-20-28(45)41-29(34(49)43(10)11)24-17-14-13-15-18-24)40-32(47)27-19-25(53-38(7,8)9)21-44(27)35(50)31(37(4,5)6)42-36(51)52-22-23(2)3/h13-15,17-18,23,25-27,29,31H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25-,26?,27+,29+,31-/m1/s1
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19 -44.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17886
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C |r|
Show InChI InChI=1S/C25H39Cl2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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19n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9679
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@]2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1
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26 -44.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9680
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8S2/c1-6-13-27(32(46)34(48)39-21-29(45)41-30(35(49)43(4)5)25-14-9-7-10-15-25)40-33(47)28-20-38(53-18-19-54-38)23-44(28)36(50)31(26-16-11-8-12-17-26)42-37(51)52-22-24(2)3/h7,9-10,14-15,24,26-28,30-31H,6,8,11-13,16-23H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t27?,28-,30-,31-/m0/s1
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26 -44.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9681
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8S2/c1-6-14-28(33(47)35(49)40-22-30(46)42-31(36(50)44(4)5)26-15-9-7-10-16-26)41-34(48)29-21-39(54-19-13-20-55-39)24-45(29)37(51)32(27-17-11-8-12-18-27)43-38(52)53-23-25(2)3/h7,9-10,15-16,25,27-29,31-32H,6,8,11-14,17-24H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28?,29-,31-,32-/m0/s1
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28 -43.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9678
PNG
(2-methylpropyl N-[(2S)-1-[(2S)-2-{[(2S)-1-[({[(S)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C36H56N6O8/c1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3/h12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25-,27-,29+/m0/s1
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36 -43.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17898
PNG
(Ketoamide inhibitor, 35 | N-{1-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1
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38n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17884
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H41F2N5O5/c1-23(2,3)18(31-22(38)32-24(4,5)6)21(37)33-11-13-15(25(13,7)8)16(33)20(36)30-14(17(34)19(29)35)9-12-10-26(12,27)28/h12-16,18H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12?,13-,14?,15-,16?,18?/m0/s1
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50n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17875
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-2-cy...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C27H45N5O5/c1-7-11-17(21(33)22(28)34)29-23(35)20-18-16(27(18,5)6)14-32(20)24(36)19(15-12-9-8-10-13-15)30-25(37)31-26(2,3)4/h15-20H,7-14H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t16-,17?,18-,19?,20?/m0/s1
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54 -42.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12297
PNG
(1,1-Dimethylethyl-[1(S)-[[(1R,5S)-2(S)-[[[3-amino-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-17,19H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17-,19+/m0/s1
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57 -42.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17896
PNG
(Ketoamide inhibitor, 33 | propan-2-yl N-{2-[(1R,5S...)
Show SMILES CC(C)OC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C27H42N4O6/c1-14(2)37-26(36)30-20(16-8-6-5-7-9-16)25(35)31-13-17-19(27(17,3)4)21(31)24(34)29-18(12-15-10-11-15)22(32)23(28)33/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t17-,18?,19-,20?,21?/m0/s1
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60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9727
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(S)-carbamo...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25?,26-,28-,29-/m0/s1
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66n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17897
PNG
(Ketoamide inhibitor, 34 | N-{2-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1
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68n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9731
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbon...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-7-14-24(29(42)32(45)36-20-26(41)39-28(33(46)47)23-17-12-9-13-18-23)37-30(43)25(19-21(2)3)38-31(44)27(22-15-10-8-11-16-22)40-34(48)49-35(4,5)6/h9,12-13,17-18,21-22,24-25,27-28H,7-8,10-11,14-16,19-20H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,27-,28-/m0/s1
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98n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17893
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3-me...)
Show SMILES CC(C)C(NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-12(2)17(28-23(35)29-24(3,4)5)22(34)30-11-14-16(25(14,6)7)18(30)21(33)27-15(10-13-8-9-13)19(31)20(26)32/h12-18H,8-11H2,1-7H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t14-,15?,16-,17?,18?/m0/s1
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100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17882
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16?,17?,19?/m0/s1
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100 -40.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17885
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1
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115n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9729
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-6-13-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-16-11-8-12-17-24)37-31(43)26(18-21(2)3)38-32(44)28(23-14-9-7-10-15-23)40-35(48)49-20-22(4)5/h8,11-12,16-17,21-23,25-26,28-29H,6-7,9-10,13-15,18-20H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29-/m0/s1
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120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9682
PNG
(2-methylpropyl N-[(1S)-2-[(2S,4R)-4-(tert-butylsul...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1
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120 -40.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9677
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-2-({1-[({[(S)-(d...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1
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140 -39.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17887
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(F)F)C(C)(C)C |r|
Show InChI InChI=1S/C25H39F2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17876
PNG
(Ketoamide inhibitor, 5 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C25H42N4O6/c1-10-11-14(17(30)19(26)31)27-20(32)16-15-13(25(15,8)9)12-29(16)21(33)18(23(2,3)4)28-22(34)35-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,26,31)(H,27,32)(H,28,34)/t13-,14?,15-,16?,18?/m0/s1
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220 -38.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17895
PNG
(Ketoamide inhibitor, 32 | ethyl N-{2-[(1R,5S)-2-[(...)
Show SMILES CCOC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C26H40N4O6/c1-4-36-25(35)29-19(15-8-6-5-7-9-15)24(34)30-13-16-18(26(16,2)3)20(30)23(33)28-17(12-14-10-11-14)21(31)22(27)32/h14-20H,4-13H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)/t16-,17?,18-,19?,20?/m0/s1
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230n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9725
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(1S)-1-carb...)
Show SMILES CCCC[C@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C33H58N6O8/c1-7-9-16-24(29(34)42)36-26(40)18-35-32(45)28(41)23(13-8-2)37-30(43)25(17-20(3)4)38-31(44)27(22-14-11-10-12-15-22)39-33(46)47-19-21(5)6/h20-25,27H,7-19H2,1-6H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,43)(H,38,44)(H,39,46)/t23?,24-,25-,27-/m0/s1
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280n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9726
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C1CCCC1)C(O)=O |r|
Show InChI InChI=1S/C34H57N5O9/c1-6-12-24(29(41)32(44)35-18-26(40)38-28(33(45)46)23-15-10-11-16-23)36-30(42)25(17-20(2)3)37-31(43)27(22-13-8-7-9-14-22)39-34(47)48-19-21(4)5/h20-25,27-28H,6-19H2,1-5H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,47)(H,45,46)/t24?,25-,27-,28-/m0/s1
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330n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17877
PNG
(Ketoamide inhibitor, 6 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C26H44N4O6/c1-10-11-12-15(18(31)20(27)32)28-21(33)17-16-14(26(16,8)9)13-30(17)22(34)19(24(2,3)4)29-23(35)36-25(5,6)7/h14-17,19H,10-13H2,1-9H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17?,19?/m0/s1
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360 -37.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9719
PNG
(2-methylpropyl N-[(1S)-2-[(2S)-2-({1-[({[(S)-carba...)
Show SMILES CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H50N6O8/c1-4-12-24(29(42)32(45)36-19-26(41)38-27(30(35)43)22-13-7-5-8-14-22)37-31(44)25-17-11-18-40(25)33(46)28(23-15-9-6-10-16-23)39-34(47)48-20-21(2)3/h5,7-8,13-14,21,23-25,27-28H,4,6,9-12,15-20H2,1-3H3,(H2,35,43)(H,36,45)(H,37,44)(H,38,41)(H,39,47)/t24?,25-,27-,28-/m0/s1
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360n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9720
PNG
(P3-capped alpha-ketoamide inhibitor 35)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C34H60N6O9/c1-9-13-23(28(42)32(46)36-17-26(41)37-25(29(35)43)19-49-34(6,7)8)38-30(44)24(16-20(2)3)39-31(45)27(22-14-11-10-12-15-22)40-33(47)48-18-21(4)5/h20-25,27H,9-19H2,1-8H3,(H2,35,43)(H,36,46)(H,37,41)(H,38,44)(H,39,45)(H,40,47)/t23?,24-,25-,27-/m0/s1
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460n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17878
PNG
(Ketoamide inhibitor, 8 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CC(C)CC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C26H44N4O6/c1-13(2)11-15(18(31)20(27)32)28-21(33)17-16-14(26(16,9)10)12-30(17)22(34)19(24(3,4)5)29-23(35)36-25(6,7)8/h13-17,19H,11-12H2,1-10H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17?,19?/m0/s1
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480 -36.7n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17888
PNG
(3-{[(3aR,6aR)-5-{2-[(tert-butylcarbamoyl)amino]-3,...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C |r|
Show InChI InChI=1S/C28H47N5O6/c1-26(2,3)21(31-25(38)32-27(4,5)6)24(37)33-14-18-16(13-28(7,8)39-18)19(33)23(36)30-17(20(34)22(29)35)12-15-10-9-11-15/h15-19,21H,9-14H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t16-,17?,18-,19?,21?/m0/s1
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500n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9730
PNG
(P3-capped alpha-ketoamide inhibitor 46 | benzyl (2...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C42H59N5O9/c1-7-17-31(44-37(50)32(24-27(2)3)45-38(51)34(29-20-13-9-14-21-29)47-41(54)56-42(4,5)6)36(49)39(52)43-25-33(48)46-35(30-22-15-10-16-23-30)40(53)55-26-28-18-11-8-12-19-28/h8,10-12,15-16,18-19,22-23,27,29,31-32,34-35H,7,9,13-14,17,20-21,24-26H2,1-6H3,(H,43,52)(H,44,50)(H,45,51)(H,46,48)(H,47,54)/t31?,32-,34-,35-/m0/s1
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600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9728
PNG
(P3-capped alpha-ketoamide inhibitor 44 | tert-buty...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H61N5O9/c1-9-16-28(33(46)36(49)40-22-30(45)43-32(27-19-14-11-15-20-27)37(50)53-39(6,7)8)41-34(47)29(21-24(2)3)42-35(48)31(26-17-12-10-13-18-26)44-38(51)52-23-25(4)5/h11,14-15,19-20,24-26,28-29,31-32H,9-10,12-13,16-18,21-23H2,1-8H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t28?,29-,31-,32-/m0/s1
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650n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17894
PNG
(Ketoamide inhibitor, 31 | methyl N-{2-[(1R,5S)-2-[...)
Show SMILES COC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H38N4O6/c1-25(2)15-12-29(23(33)18(28-24(34)35-3)14-7-5-4-6-8-14)19(17(15)25)22(32)27-16(11-13-9-10-13)20(30)21(26)31/h13-19H,4-12H2,1-3H3,(H2,26,31)(H,27,32)(H,28,34)/t15-,16?,17-,18?,19?/m0/s1
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800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17890
PNG
(3-{[(1R,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-16-17(27(7,8)38-16)18(32)22(35)29-15(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15?,16-,17-,18?,20?/m0/s1
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960n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17891
PNG
(2-{2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbuta...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NC(CC1CCC1)C(=O)C(N)=O
Show InChI InChI=1S/C25H45N5O5/c1-14(2)12-17(21(33)27-16(18(31)20(26)32)13-15-10-9-11-15)28-22(34)19(24(3,4)5)29-23(35)30-25(6,7)8/h14-17,19H,9-13H2,1-8H3,(H2,26,32)(H,27,33)(H,28,34)(H2,29,30,35)
PDB
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UniProtKB/SwissProt

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PC sid
UniChem
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1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17874
PNG
(Ketoamide inhibitor, 36 | SCH 571696 | tert-butyl ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O |r|
Show InChI InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19-,20-,21-,22-/m0/s1
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1.40E+3 -34.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17881
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-11-13-14(25(13,7)8)16(30)20(33)27-15(12-9-10-12)17(31)19(26)32/h12-16,18H,9-11H2,1-8H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t13-,14-,15?,16?,18?/m0/s1
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1.60E+3 -33.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17883
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-16(27(15,7)8)18(32)22(35)29-17(19(33)21(28)34)14-11-9-10-12-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17?,18?,20?/m0/s1
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UniChem
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1.80E+3 -33.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9718
PNG
(2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(S)-carba...)
Show SMILES CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H46N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h7-9,12-13,18-19,21-22,24-25H,6,10-11,14-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
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UniProtKB/SwissProt

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UniChem
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2.10E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9712
PNG
(2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(S)-carba...)
Show SMILES CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C31H52N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h18-22,24-25H,6-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
PDB
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UniChem
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PubMed
2.60E+3 -32.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
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