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PubMed code 16387495

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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))
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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Article
PubMed
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
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
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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Article
PubMed
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))
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
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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Article
PubMed
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))
BDBM9937
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-N-methyl-2...)
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)=O)c1ccccc1
Show InChI InChI=1S/C37H53N5O9/c1-22(2)21-51-37(50)41-30(25-10-6-4-7-11-25)35(47)42(3)28(19-24-16-17-24)33(45)39-27(18-23-14-15-23)32(44)34(46)38-20-29(43)40-31(36(48)49)26-12-8-5-9-13-26/h5,8-9,12-13,22-25,27-28,30-31H,4,6-7,10-11,14-21H2,1-3H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49)/t27?,28-,30-,31-/m0/s1
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UniProtKB/SwissProt

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Article
PubMed
120 -40.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



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


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))
BDBM9936
PNG
((2S)-2-{2-[3-({N'-[(2S)-2-cyclohexyl-2-{[(2-methyl...)
Show SMILES CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C35H50N6O9/c1-21(2)20-50-35(49)39-28(24-9-5-3-6-10-24)31(44)40-41(19-23-15-16-23)34(48)37-26(17-22-13-14-22)30(43)32(45)36-18-27(42)38-29(33(46)47)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26,28-29H,3,5-6,9-10,13-20H2,1-2H3,(H,36,45)(H,37,48)(H,38,42)(H,39,49)(H,40,44)(H,46,47)/t26?,28-,29-/m0/s1
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UniChem
Article
PubMed
230 -38.5n/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...


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))
BDBM9935
PNG
((2S)-2-{2-[3-({[(3S)-3-cyclohexyl-3-{[(2-methylpro...)
Show SMILES CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)CN(CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C36H51N5O9/c1-22(2)21-50-36(49)40-30(25-9-5-3-6-10-25)28(42)20-41(19-24-15-16-24)35(48)38-27(17-23-13-14-23)32(44)33(45)37-18-29(43)39-31(34(46)47)26-11-7-4-8-12-26/h4,7-8,11-12,22-25,27,30-31H,3,5-6,9-10,13-21H2,1-2H3,(H,37,45)(H,38,48)(H,39,43)(H,40,49)(H,46,47)/t27?,30-,31-/m0/s1
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Article
PubMed
2.10E+3 -33.0n/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 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))
BDBM9934
PNG
((2S)-2-{2-[3-({[(2S,3S)-3-cyclohexyl-2-hydroxy-3-{...)
Show SMILES CC(C)COC(=O)N[C@H]([C@@H](O)CN(CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C36H53N5O9/c1-22(2)21-50-36(49)40-30(25-9-5-3-6-10-25)28(42)20-41(19-24-15-16-24)35(48)38-27(17-23-13-14-23)32(44)33(45)37-18-29(43)39-31(34(46)47)26-11-7-4-8-12-26/h4,7-8,11-12,22-25,27-28,30-31,42H,3,5-6,9-10,13-21H2,1-2H3,(H,37,45)(H,38,48)(H,39,43)(H,40,49)(H,46,47)/t27?,28-,30-,31-/m0/s1
PDB
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UniProtKB/SwissProt

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Article
PubMed
1.00E+4 -29.0n/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 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))
BDBM9933
PNG
((2S)-2-(2-{3-[(2S)-2-[(3S,4S)-4-cyclohexyl-3-hydro...)
Show SMILES CC(C)COC(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C38H55N5O10/c1-22(2)21-53-38(52)43-32(25-9-5-3-6-10-25)29(44)19-30(45)40-28(18-24-15-16-24)35(48)41-27(17-23-13-14-23)34(47)36(49)39-20-31(46)42-33(37(50)51)26-11-7-4-8-12-26/h4,7-8,11-12,22-25,27-29,32-33,44H,3,5-6,9-10,13-21H2,1-2H3,(H,39,49)(H,40,45)(H,41,48)(H,42,46)(H,43,52)(H,50,51)/t27?,28-,29-,32-,33-/m0/s1
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UniProtKB/SwissProt

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Article
PubMed
4.20E+4 -25.4n/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
* indicates data uncertainty>20%