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PubMed code 16420042

Compile data set for download or QSAR
Found 9 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))
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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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...


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))
BDBM9700
PNG
(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-dia...)
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)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O8/c1-4-15-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)28-16-9-7-10-17-28)45-40(53)34-25-30-21-22-32-24-31(30)27-49(34)43(56)38(29-18-11-8-12-19-29)46-35(50)20-13-5-6-14-23-57-32/h7,9-10,16-17,21-22,24,29,33-34,37-38H,4-6,8,11-15,18-20,23,25-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t33?,34-,37-,38-/m0/s1
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PubMed
21 -44.6n/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: 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))
BDBM9698
PNG
(tert-butyl (2S)-2-[2-(3-{[(3S,18S)-3-cyclohexyl-2,...)
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)OC(C)(C)C)c1ccccc1
Show InChI InChI=1S/C45H61N5O9/c1-5-16-34(40(53)42(55)46-27-37(52)49-39(30-19-12-9-13-20-30)44(57)59-45(2,3)4)47-41(54)35-26-31-22-23-33-25-32(31)28-50(35)43(56)38(29-17-10-8-11-18-29)48-36(51)21-14-6-7-15-24-58-33/h9,12-13,19-20,22-23,25,29,34-35,38-39H,5-8,10-11,14-18,21,24,26-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t34?,35-,38-,39-/m0/s1
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PubMed
260 -38.2n/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: 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))
BDBM9693
PNG
(pentapeptide inhibitor 2 | tert-butyl N-[(1S)-1-cy...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C41H56N6O8/c1-7-16-30(35(49)37(51)42-24-32(48)44-33(38(52)46(5)6)26-17-10-8-11-18-26)43-36(50)31-23-28-21-14-15-22-29(28)25-47(31)39(53)34(27-19-12-9-13-20-27)45-40(54)55-41(2,3)4/h8,10-11,14-15,17-18,21-22,27,30-31,33-34H,7,9,12-13,16,19-20,23-25H2,1-6H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54)/t30?,31-,33-,34-/m0/s1
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Article
PubMed
1.20E+3 -34.4n/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))
BDBM9695
PNG
(benzyl 2-(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-o...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H52N4O8/c1-2-13-32(37(47)39(49)41-24-35(46)52-26-27-14-7-5-8-15-27)42-38(48)33-23-29-19-20-31-22-30(29)25-44(33)40(50)36(28-16-9-6-10-17-28)43-34(45)18-11-3-4-12-21-51-31/h5,7-8,14-15,19-20,22,28,32-33,36H,2-4,6,9-13,16-18,21,23-26H2,1H3,(H,41,49)(H,42,48)(H,43,45)/t32?,33-,36-/m0/s1
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Article
PubMed
1.70E+3 -33.5n/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: 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))
BDBM9697
PNG
(N-[(benzylcarbamoyl)methyl]-3-{[(3S,18S)-3-cyclohe...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(=O)NCc1ccccc1
Show InChI InChI=1S/C40H53N5O7/c1-2-13-32(37(48)39(50)42-25-35(47)41-24-27-14-7-5-8-15-27)43-38(49)33-23-29-19-20-31-22-30(29)26-45(33)40(51)36(28-16-9-6-10-17-28)44-34(46)18-11-3-4-12-21-52-31/h5,7-8,14-15,19-20,22,28,32-33,36H,2-4,6,9-13,16-18,21,23-26H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,46)/t32?,33-,36-/m0/s1
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Article
PubMed
2.00E+3 -33.1n/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: 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))
BDBM9694
PNG
(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(N)=O
Show InChI InChI=1S/C31H44N4O6/c1-2-10-24(28(37)29(32)38)33-30(39)25-18-21-14-15-23-17-22(21)19-35(25)31(40)27(20-11-6-5-7-12-20)34-26(36)13-8-3-4-9-16-41-23/h14-15,17,20,24-25,27H,2-13,16,18-19H2,1H3,(H2,32,38)(H,33,39)(H,34,36)/t24?,25-,27-/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...


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))
BDBM9696
PNG
(2-(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C33H46N4O8/c1-2-10-25(30(41)32(43)34-19-28(39)40)35-31(42)26-18-22-14-15-24-17-23(22)20-37(26)33(44)29(21-11-6-5-7-12-21)36-27(38)13-8-3-4-9-16-45-24/h14-15,17,21,25-26,29H,2-13,16,18-20H2,1H3,(H,34,43)(H,35,42)(H,36,38)(H,39,40)/t25?,26-,29-/m0/s1
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Article
PubMed
3.00E+3 -32.1n/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: 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))
BDBM9692
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C31H44N4O8/c1-5-11-22(26(38)28(40)32-17-24(36)37)33-27(39)23-16-20-14-9-10-15-21(20)18-35(23)29(41)25(19-12-7-6-8-13-19)34-30(42)43-31(2,3)4/h9-10,14-15,19,22-23,25H,5-8,11-13,16-18H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,36,37)/t22?,23-,25-/m0/s1
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Article
PubMed
1.50E+4 -28.0n/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: 567-74 (2006)


Article DOI: 10.1021/jm050520a
BindingDB Entry DOI: 10.7270/Q2QJ7FJV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%