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Compile Data Set for Download or QSAR

Found 295 hits with Last Name = 'prongay' and Initial = 'a'   
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))
BDBM27076
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-(dihydroxyborany...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
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0.200 -56.3n/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...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27072
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-t...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
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0.5 -54.0n/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...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27016
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C34H54N6O7S2/c1-33(2,3)24(20-39(6)49(46,47)25-17-14-18-48-25)38-32(45)37-23-16-13-11-9-7-8-10-12-15-22(28(41)29(35)42)36-30(43)27-26-21(34(26,4)5)19-40(27)31(23)44/h14,17-18,21-24,26-27H,7-13,15-16,19-20H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23-,24+,26-,27-/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
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
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))
BDBM27031
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1CCC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H64N6O6/c1-9-20-40-34(49)32(47)26-17-15-13-11-10-12-14-16-18-27(35(50)45-23-25-30(39(25,7)8)31(45)33(48)41-26)42-36(51)43-28(37(2,3)4)24-44-21-19-38(5,6)22-29(44)46/h9,25-28,30-31H,1,10-24H2,2-8H3,(H,40,49)(H,41,48)(H2,42,43,51)/t25-,26-,27-,28+,30-,31-/m0/s1
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2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27028
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H62N6O7/c1-9-19-40-34(50)32(48)25-17-15-13-11-10-12-14-16-18-26(35(51)45-22-24-30(39(24,7)8)31(45)33(49)41-25)42-36(52)43-27(37(2,3)4)23-44-28(46)20-38(5,6)21-29(44)47/h9,24-27,30-31H,1,10-23H2,2-8H3,(H,40,50)(H,41,49)(H2,42,43,52)/t24-,25-,26-,27+,30-,31-/m0/s1
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2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27015
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22+,23-,24-/m0/s1
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3 -49.5n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27023
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C34H58N6O7S/c1-9-19-35-30(43)28(41)23-17-15-13-11-10-12-14-16-18-24(31(44)40-20-22-26(34(22,5)6)27(40)29(42)36-23)37-32(45)38-25(33(2,3)4)21-39(7)48(8,46)47/h9,22-27H,1,10-21H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25+,26-,27-/m0/s1
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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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27030
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-3-a...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)C2CCC(C2)C1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H60N6O7/c1-7-19-40-33(48)31(46)26-15-13-11-9-8-10-12-14-16-27(36(51)44-21-25-29(39(25,5)6)30(44)32(47)41-26)42-37(52)43-28(38(2,3)4)22-45-34(49)23-17-18-24(20-23)35(45)50/h7,23-30H,1,8-22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,52)/t23?,24?,25-,26-,27-,28+,29-,30-/m0/s1
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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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
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
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))
BDBM27029
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-(...)
Show SMILES CN1CC(=O)N(C[C@@H](NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)C(=O)C1
Show InChI InChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1
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4n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27020
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C37H58N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h8,16,19,21,24-27,29-30H,1,9-15,17-18,20,22-23H2,2-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/m0/s1
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5 -48.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27000
PNG
(ketoamide derived macrocyclic inhibitor, 24 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC\C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H58N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h8-9,14-16,19-20,26-28,30-32H,10-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t26-,27-,28-,30-,31-,32-/m0/s1
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5 -48.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27001
PNG
(ketoamide derived macrocyclic inhibitor, 25 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H60N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t26-,27-,28-,30-,31-,32-/m0/s1
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PubMed
6 -47.7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27002
PNG
(2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)am...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1
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6 -47.7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12493
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-5,5-dimet...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C44H60N6O9/c1-6-14-33(39(53)41(55)45-26-36(52)48-37(42(56)49(4)5)29-16-9-7-10-17-29)46-40(54)34-25-32-27-50(34)43(57)38(30-18-11-8-12-19-30)47-35(51)24-28-15-13-20-31(23-28)58-22-21-44(2,3)59-32/h7,9-10,13,15-17,20,23,30,32-34,37-38H,6,8,11-12,14,18-19,21-22,24-27H2,1-5H3,(H,45,55)(H,46,54)(H,47,51)(H,48,52)/t32-,33?,34+,37+,38+/m1/s1
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6n/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187938
PNG
(3-{(7R,9S,12S)-9-[1-((S)-dimethylcarbamoyl-phenyl-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCC(C1)C(O)=O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H56N6O11/c1-4-11-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-13-6-5-7-14-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-9-16-29(22-28)43(57)58)46-34(50)21-26-12-8-17-30(20-26)59-18-10-19-60-31/h5-8,12-14,17,20,28-29,31-33,36-37H,4,9-11,15-16,18-19,21-25H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,57,58)/t28?,29?,31-,32?,33+,36+,37+/m1/s1
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease


Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27022
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(1S)-1-cyclohexyl-2-c...)
Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCC[C@H](NC(=O)N[C@@H](C1CCCCC1)C(=O)C1CC1)C3=O)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C37H57N5O6/c1-4-21-38-34(46)32(44)26-17-13-8-6-5-7-9-14-18-27(35(47)42-22-25-28(37(25,2)3)30(42)33(45)39-26)40-36(48)41-29(31(43)24-19-20-24)23-15-11-10-12-16-23/h4,23-30H,1,5-22H2,2-3H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26-,27-,28-,29-,30-/m0/s1
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6n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27024
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C38H59N7O7S/c1-8-21-40-34(48)32(46)26-18-14-12-10-9-11-13-15-19-27(35(49)45-23-25-30(38(25,5)6)31(45)33(47)41-26)42-36(50)43-28(37(2,3)4)24-44(7)53(51,52)29-20-16-17-22-39-29/h8,16-17,20,22,25-28,30-31H,1,9-15,18-19,21,23-24H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26-,27-,28+,30-,31-/m0/s1
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7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12483
PNG
((2S)-({N-[3-({[(5S,8S,10R)-5-cyclohexyl-3,6-dioxo-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O9/c1-4-14-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)29-16-7-5-8-17-29)45-40(53)34-25-32-27-49(34)43(56)38(30-18-9-6-10-19-30)46-35(50)24-28-15-13-20-31(23-28)57-21-11-12-22-58-32/h5,7-8,13,15-17,20,23,30,32-34,37-38H,4,6,9-12,14,18-19,21-22,24-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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7 -47.3n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27025
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(1,1-dioxo-2H,...)
Show SMILES CC(C)(C)[C@@H](CN1Cc2sccc2S1(=O)=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C37H56N6O7S2/c1-7-18-38-33(46)31(44)24-15-13-11-9-8-10-12-14-16-25(34(47)43-20-23-29(37(23,5)6)30(43)32(45)39-24)40-35(48)41-28(36(2,3)4)22-42-21-26-27(17-19-51-26)52(42,49)50/h7,17,19,23-25,28-30H,1,8-16,18,20-22H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24-,25-,28+,29-,30-/m0/s1
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7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


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



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease


Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
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
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))
BDBM12476
PNG
((2S)-({N-[(3S)-3-({[(7R,9S,12S)-12-cyclohexyl-11,1...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H56N6O9/c1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31/h5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32+,33+,36+,37+/m1/s1
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8 -47.0n/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27017
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
Show InChI InChI=1S/C36H58N6O7S2/c1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27/h16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24-,25-,26+,28-,29-/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27070
PNG
((1R,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C35H59BN4O5/c1-31(2,3)27(38-30(43)39-32(4,5)6)29(42)40-18-21-25(34(21,9)10)26(40)28(41)37-24(15-19-13-12-14-19)36-44-23-17-20-16-22(33(20,7)8)35(23,11)45-36/h19-27H,12-18H2,1-11H3,(H,37,41)(H2,38,39,43)/t20?,21-,22?,23+,24-,25-,26?,27+,35-/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...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27074
PNG
((1R,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C25H45BN4O5/c1-23(2,3)19(28-22(33)29-24(4,5)6)21(32)30-13-15-17(25(15,7)8)18(30)20(31)27-16(26(34)35)12-14-10-9-11-14/h14-19,34-35H,9-13H2,1-8H3,(H,27,31)(H2,28,29,33)/t15-,16-,17-,18?,19+/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...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
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
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))
BDBM12484
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCS2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H56N6O8S/c1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31/h5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32?,33+,36+,37+/m1/s1
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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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
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
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))
BDBM9761
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C37H55N7O7/c1-36(2,3)30(41-35(51)42-37(4,5)6)34(50)44-24-17-16-23(19-24)28(44)31(47)39-25(18-21-14-15-21)29(46)32(48)38-20-26(45)40-27(33(49)43(7)8)22-12-10-9-11-13-22/h9-13,21,23-25,27-28,30H,14-20H2,1-8H3,(H,38,48)(H,39,47)(H,40,45)(H2,41,42,51)/t23?,24?,25?,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...


Bioorg Med Chem Lett 16: 1628-32 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.046
BindingDB Entry DOI: 10.7270/Q2B856BB
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12475
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C40H51N5O10/c1-2-11-30(36(48)38(50)41-23-33(47)44-35(40(52)53)27-15-7-4-8-16-27)42-37(49)31-22-29-24-45(31)39(51)34(26-13-5-3-6-14-26)43-32(46)21-25-12-9-17-28(20-25)54-18-10-19-55-29/h4,7-9,12,15-17,20,26,29-31,34-35H,2-3,5-6,10-11,13-14,18-19,21-24H2,1H3,(H,41,50)(H,42,49)(H,43,46)(H,44,47)(H,52,53)/t29-,30?,31+,34+,35+/m1/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
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
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))
BDBM27014
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(1S)-1-cyclohexyl-2-c...)
Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCC[C@H](NC(=O)N[C@@H](C1CCCCC1)C(=O)C1CC1)C3=O)C(=O)C(N)=O
Show InChI InChI=1S/C34H53N5O6/c1-34(2)22-19-39-27(25(22)34)31(43)36-23(29(41)30(35)42)15-11-6-4-3-5-7-12-16-24(32(39)44)37-33(45)38-26(28(40)21-17-18-21)20-13-9-8-10-14-20/h20-27H,3-19H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
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11 -46.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27013
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-cyclopropyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(=O)C1CC1
Show InChI InChI=1S/C31H49N5O6/c1-17(2)23(25(37)18-14-15-18)35-30(42)34-21-13-11-9-7-5-6-8-10-12-20(26(38)27(32)39)33-28(40)24-22-19(31(22,3)4)16-36(24)29(21)41/h17-24H,5-16H2,1-4H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22-,23-,24-/m0/s1
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11 -46.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


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



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease


Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
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
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))
BDBM9763
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C38H57N7O7/c1-37(2,3)31(42-36(52)43-38(4,5)6)35(51)45-25-18-17-24(20-25)29(45)32(48)40-26(19-22-13-12-14-22)30(47)33(49)39-21-27(46)41-28(34(50)44(7)8)23-15-10-9-11-16-23/h9-11,15-16,22,24-26,28-29,31H,12-14,17-21H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t24?,25?,26?,28-,29-,31+/m0/s1
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13 -45.8n/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...


Bioorg Med Chem Lett 16: 1628-32 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.046
BindingDB Entry DOI: 10.7270/Q2B856BB
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27026
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[(dimethylsulf...)
Show SMILES CN(C)S(=O)(=O)N(C)C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C
Show InChI InChI=1S/C35H61N7O7S/c1-10-20-36-31(45)29(43)24-18-16-14-12-11-13-15-17-19-25(32(46)42-21-23-27(35(23,5)6)28(42)30(44)37-24)38-33(47)39-26(34(2,3)4)22-41(9)50(48,49)40(7)8/h10,23-28H,1,11-22H2,2-9H3,(H,36,45)(H,37,44)(H2,38,39,47)/t23-,24-,25-,26+,27-,28-/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
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
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
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))
BDBM27018
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
Show InChI InChI=1S/C37H60N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h16,19,21,24-27,29-30H,8-15,17-18,20,22-23H2,1-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
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
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))
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
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
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))
BDBM12480
PNG
((2S)-({N-[(3S)-3-({[(7R,9S,12S)-12-tert-butyl-11,1...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C40H54N6O9/c1-7-13-29(34(49)37(51)41-23-32(48)43-33(38(52)45(5)6)26-15-9-8-10-16-26)42-36(50)30-22-28-24-46(30)39(53)35(40(2,3)4)44-31(47)21-25-14-11-17-27(20-25)54-18-12-19-55-28/h8-11,14-17,20,28-30,33,35H,7,12-13,18-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47)/t28-,29+,30+,33+,35-/m1/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9699
PNG
((2S)-2-[2-(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C41H53N5O9/c1-2-13-31(37(49)39(51)42-24-34(48)45-36(41(53)54)27-16-9-6-10-17-27)43-38(50)32-23-28-19-20-30-22-29(28)25-46(32)40(52)35(26-14-7-5-8-15-26)44-33(47)18-11-3-4-12-21-55-30/h6,9-10,16-17,19-20,22,26,31-32,35-36H,2-5,7-8,11-15,18,21,23-25H2,1H3,(H,42,51)(H,43,50)(H,44,47)(H,45,48)(H,53,54)/t31?,32-,35-,36-/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: 567-74 (2006)


Article DOI: 10.1021/jm050520a
BindingDB Entry DOI: 10.7270/Q2QJ7FJV
More data for this
Ligand-Target Pair
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
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
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))
BDBM12492
PNG
(Proline-Based Macrocycle 44 | tert-butyl (2S)-({N-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
Show InChI InChI=1S/C46H63N5O10/c1-7-15-34(40(54)42(56)47-27-37(53)50-39(31-19-12-9-13-20-31)44(58)61-45(2,3)4)48-41(55)35-26-33-28-51(35)43(57)38(30-17-10-8-11-18-30)49-36(52)25-29-16-14-21-32(24-29)59-23-22-46(5,6)60-33/h9,12-14,16,19-21,24,30,33-35,38-39H,7-8,10-11,15,17-18,22-23,25-28H2,1-6H3,(H,47,56)(H,48,55)(H,49,52)(H,50,53)/t33-,34?,35+,38+,39+/m1/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
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