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Compile Data Set for Download or QSAR

Found 144 hits with Last Name = 'saksena' and Initial = 'ak'   
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))
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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8n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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))
BDBM12309
PNG
((1R,5S)-N-[3-amino-1-(cyclopropylmethyl)-2,3-dioxo...)
Show SMILES CC(C)(C)NC(=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/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-16(26(14,7)8)17(31)21(34)28-15(11-13-9-10-13)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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13n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
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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14n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
BDBM9932
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H51N5O9/c1-21(2)20-50-36(49)41-29(24-9-5-3-6-10-24)33(45)39-27(18-23-15-16-23)32(44)38-26(17-22-13-14-22)31(43)34(46)37-19-28(42)40-30(35(47)48)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26-27,29-30H,3,5-6,9-10,13-20H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/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...


Bioorg Med Chem Lett 16: 1621-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.013
BindingDB Entry DOI: 10.7270/Q25M63X0
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))
BDBM12307
PNG
((1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(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/C26H43N5O5/c1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t15-,16?,17-,18-,20+/m0/s1
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16n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
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))
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))
BDBM12286
PNG
(1,1-Dimethylethyl-[1(S)-cyclohexyl-2-[(1R,5S)-2(S)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C28H44N4O6/c1-27(2,3)38-26(37)31-20(16-9-7-6-8-10-16)25(36)32-14-17-19(28(17,4)5)21(32)24(35)30-18(13-15-11-12-15)22(33)23(29)34/h15-21H,6-14H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18?,19-,20-,21-/m0/s1
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25n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
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))
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))
BDBM12308
PNG
((1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES C[C@@H](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)C(C)(C)C |r|
Show InChI InChI=1S/C29H49N5O5/c1-15(27(2,3)4)31-26(39)33-22(28(5,6)7)25(38)34-14-17-19(29(17,8)9)20(34)24(37)32-18(21(35)23(30)36)13-16-11-10-12-16/h15-20,22H,10-14H2,1-9H3,(H2,30,36)(H,32,37)(H2,31,33,39)/t15-,17+,18?,19+,20+,22-/m1/s1
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35n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
BDBM12305
PNG
((2R)-3-methylbutan-2-yl N-[(2S)-1-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)[C@@H](C)OC(=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/C28H46N4O6/c1-14(2)15(3)38-26(37)31-22(27(4,5)6)25(36)32-13-17-19(28(17,7)8)20(32)24(35)30-18(21(33)23(29)34)12-16-10-9-11-16/h14-20,22H,9-13H2,1-8H3,(H2,29,34)(H,30,35)(H,31,37)/t15-,17+,18?,19+,20+,22-/m1/s1
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36n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
BDBM9939
PNG
(2-methylpropyl N-[(S)-cyclohexyl({[(1S)-2-cyclopro...)
Show SMILES CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8/c1-23(2)22-52-38(51)43-31(26-11-7-5-8-12-26)35(48)41-29(20-25-17-18-25)34(47)40-28(19-24-15-16-24)33(46)36(49)39-21-30(45)42-32(37(50)44(3)4)27-13-9-6-10-14-27/h6,9-10,13-14,23-26,28-29,31-32H,5,7-8,11-12,15-22H2,1-4H3,(H,39,49)(H,40,47)(H,41,48)(H,42,45)(H,43,51)/t28?,29-,31-,32-/m0/s1
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50 -42.4n/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 16: 1621-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.013
BindingDB Entry DOI: 10.7270/Q25M63X0
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))
BDBM12315
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=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/C29H47N5O5/c1-28(2,3)33-27(39)32-21(17-12-7-6-8-13-17)26(38)34-15-18-20(29(18,4)5)22(34)25(37)31-19(23(35)24(30)36)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t18-,19?,20-,21-,22-/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12314
PNG
((1R,5S)-N-[3-amino-1-(cyclopropylmethyl)-2,3-dioxo...)
Show SMILES CC(C)(C)NC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C28H45N5O5/c1-27(2,3)32-26(38)31-20(16-9-7-6-8-10-16)25(37)33-14-17-19(28(17,4)5)21(33)24(36)30-18(13-15-11-12-15)22(34)23(29)35/h15-21H,6-14H2,1-5H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17-,18?,19-,20-,21-/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12292
PNG
(1,1-Dimethylethyl-[2-[(1R,5S)-2(S)-[[[1-(2-amino-1...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C26H39F3N4O6/c1-24(2,3)39-23(38)32-17(13-9-7-6-8-10-13)22(37)33-12-14-16(25(14,4)5)18(33)21(36)31-15(11-26(27,28)29)19(34)20(30)35/h13-18H,6-12H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t14-,15?,16-,17-,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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12274
PNG
(1-Methyl-1-Phenylethyl-[[3-[[[(1R,5S)-3-[(S)-cyclo...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)OC(C)(C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N4O8/c1-9-16-26(31(44)33(46)39-21-27(43)49-38(7,8)24-19-14-11-15-20-24)40-32(45)30-28-25(37(28,5)6)22-42(30)34(47)29(23-17-12-10-13-18-23)41-35(48)50-36(2,3)4/h11,14-15,19-20,23,25-26,28-30H,9-10,12-13,16-18,21-22H2,1-8H3,(H,39,46)(H,40,45)(H,41,48)/t25-,26?,28-,29-,30-/m0/s1
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50 -42.4n/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: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9931
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC1CC1)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/C35H51N5O9/c1-4-11-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-14-9-6-10-15-24)37-31(43)26(18-22-16-17-22)38-32(44)28(23-12-7-5-8-13-23)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-23,25-26,28-29H,4-5,7-8,11-13,16-20H2,1-3H3,(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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50 -42.4n/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: 4515-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.009
BindingDB Entry DOI: 10.7270/Q298857D
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))
BDBM12269
PNG
(1,1-Dimethylethyl-[1(S)-cyclohexyl-2-[(1R,5S)-6,6-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C37H55N5O7/c1-8-15-26(31(44)33(46)38-20-27(43)39-22(2)23-16-11-9-12-17-23)40-32(45)30-28-25(37(28,6)7)21-42(30)34(47)29(24-18-13-10-14-19-24)41-35(48)49-36(3,4)5/h9,11-12,16-17,22,24-26,28-30H,8,10,13-15,18-21H2,1-7H3,(H,38,46)(H,39,43)(H,40,45)(H,41,48)/t22-,25+,26?,28+,29+,30+/m1/s1
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55 -42.1n/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: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12267
PNG
(1,1-Dimethylethyl-[1(S)-cyclohexyl-2-[(1R,5S)-6,6-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H53N5O7/c1-7-14-25(30(43)32(45)38-20-26(42)37-19-22-15-10-8-11-16-22)39-31(44)29-27-24(36(27,5)6)21-41(29)33(46)28(23-17-12-9-13-18-23)40-34(47)48-35(2,3)4/h8,10-11,15-16,23-25,27-29H,7,9,12-14,17-21H2,1-6H3,(H,37,42)(H,38,45)(H,39,44)(H,40,47)/t24-,25?,27-,28-,29-/m0/s1
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56 -42.1n/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: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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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57n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM9938
PNG
(depeptidized alpha-ketoamide inhibitor 34)
Show SMILES CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8/c1-24(2)23-53-39(52)43-33(28-14-10-7-11-15-28)38(51)45(5)30(21-26-18-19-26)35(48)41-29(20-25-16-17-25)34(47)36(49)40-22-31(46)42-32(37(50)44(3)4)27-12-8-6-9-13-27/h6,8-9,12-13,24-26,28-30,32-33H,7,10-11,14-23H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t29?,30-,32-,33-/m0/s1
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60 -41.9n/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...


Bioorg Med Chem Lett 16: 1621-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.013
BindingDB Entry DOI: 10.7270/Q25M63X0
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12268
PNG
(1,1-Dimethylethyl-[1(S)-cyclohexyl-2-[(1R,5S)-6,6-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1 |r|
Show InChI InChI=1S/C34H51N5O7S/c1-7-12-23(28(41)30(43)36-18-24(40)35-17-21-15-11-16-47-21)37-29(42)27-25-22(34(25,5)6)19-39(27)31(44)26(20-13-9-8-10-14-20)38-32(45)46-33(2,3)4/h11,15-16,20,22-23,25-27H,7-10,12-14,17-19H2,1-6H3,(H,35,40)(H,36,43)(H,37,42)(H,38,45)/t22-,23?,25-,26-,27-/m0/s1
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60 -41.9n/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: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12312
PNG
((1R,5S)-3-[2(S)-[[[(1,1-dimethylethyl)methylamino]...)
Show SMILES CN(C(=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)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31(9)26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(12-14-10-11-14)19(33)21(28)34/h14-18,20H,10-13H2,1-9H3,(H2,28,34)(H,29,35)(H,30,37)/t15-,16?,17-,18-,20+/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
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))
BDBM12304
PNG
(2-Methylpropyl-[1(S)-[[(1R,5S)-2(S)-[[[3-amino-1-(...)
Show SMILES CC(C)COC(=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/c1-13(2)12-36-24(35)29-20(25(3,4)5)23(34)30-11-15-17(26(15,6)7)18(30)22(33)28-16(10-14-8-9-14)19(31)21(27)32/h13-18,20H,8-12H2,1-7H3,(H2,27,32)(H,28,33)(H,29,35)/t15-,16?,17-,18-,20+/m0/s1
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70n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12298
PNG
(1,1-Dimethylethyl-[1(S)-[[(1R,5S)-2(S)-[[[1-[3-ami...)
Show SMILES CC(C)(C)OC(=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/C27H44N4O6/c1-25(2,3)20(30-24(36)37-26(4,5)6)23(35)31-13-15-17(27(15,7)8)18(31)22(34)29-16(19(32)21(28)33)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,33)(H,29,34)(H,30,36)/t15-,16?,17-,18-,20+/m0/s1
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76n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12310
PNG
((1R,5S)-N-[3-amino-1-(cyclopropylmethyl)-2,3-dioxo...)
Show SMILES CC(C)(C)[C@H](NC(=O)NC1(C)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C26H41N5O5/c1-24(2,3)19(29-23(36)30-26(6)9-10-26)22(35)31-12-14-16(25(14,4)5)17(31)21(34)28-15(11-13-7-8-13)18(32)20(27)33/h13-17,19H,7-12H2,1-6H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14-,15?,16-,17-,19+/m0/s1
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80n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12295
PNG
(1,1-Dimethylethyl-2-[(1R,5S)-2(S)-[[[3-amino-1-(cy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1Cc2ccccc2C1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C31H42N4O6/c1-30(2,3)41-29(40)34-23(19-13-17-8-6-7-9-18(17)14-19)28(39)35-15-20-22(31(20,4)5)24(35)27(38)33-21(12-16-10-11-16)25(36)26(32)37/h6-9,16,19-24H,10-15H2,1-5H3,(H2,32,37)(H,33,38)(H,34,40)/t20-,21?,22-,23-,24-/m0/s1
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82n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9923
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC1SCCS1)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/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-22,24-25,27-29H,4-5,7-8,11-13,16-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-,29-/m0/s1
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90 -40.9n/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...


Bioorg Med Chem Lett 15: 4515-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.009
BindingDB Entry DOI: 10.7270/Q298857D
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12291
PNG
(1,1-Dimethylethyl-[2-[(1R,5S)-2(S)-[[[3-amino-1-(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(CC1CCO1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C28H44N4O7/c1-27(2,3)39-26(37)31-20(15-9-7-6-8-10-15)25(36)32-14-17-19(28(17,4)5)21(32)24(35)30-18(22(33)23(29)34)13-16-11-12-38-16/h15-21H,6-14H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t16?,17-,18?,19-,20-,21-/m0/s1
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90n/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 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12273
PNG
(1,1-Dimethylethyl-[1(S)-cyclohexyl-2-[(1R,5S)-2(S)...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@@H](C)C1CCCCC1 |r|
Show InChI InChI=1S/C37H61N5O7/c1-8-15-26(31(44)33(46)38-20-27(43)39-22(2)23-16-11-9-12-17-23)40-32(45)30-28-25(37(28,6)7)21-42(30)34(47)29(24-18-13-10-14-19-24)41-35(48)49-36(3,4)5/h22-26,28-30H,8-21H2,1-7H3,(H,38,46)(H,39,43)(H,40,45)(H,41,48)/t22-,25-,26?,28-,29-,30-/m0/s1
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92 -40.8n/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: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
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