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PubMed code 16112862

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))
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
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
PDB
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PC sid
UniChem

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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 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))
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
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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UniChem

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Article
PubMed
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))
BDBM9930
PNG
((2S)-2-(2-{3-[(2S)-3-cyclobutyl-2-[(2S)-2-cyclohex...)
Show SMILES CCCC(NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C36H53N5O9/c1-4-12-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-17-9-6-10-18-25)38-32(44)27(19-23-13-11-14-23)39-33(45)29(24-15-7-5-8-16-24)41-36(49)50-21-22(2)3/h6,9-10,17-18,22-24,26-27,29-30H,4-5,7-8,11-16,19-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
PDB
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Article
PubMed
140 -39.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



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


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))
BDBM9924
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC1SCCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C36H53N5O9S2/c1-4-12-25(31(43)34(46)37-20-27(42)40-30(35(47)48)24-15-9-6-10-16-24)38-32(44)26(19-28-51-17-11-18-52-28)39-33(45)29(23-13-7-5-8-14-23)41-36(49)50-21-22(2)3/h6,9-10,15-16,22-23,25-26,28-30H,4-5,7-8,11-14,17-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t25?,26-,29-,30-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
250 -38.3n/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 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))
BDBM9929
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C36H55N5O9/c1-5-7-10-20-27(39-33(45)29(24-16-11-8-12-17-24)41-36(49)50-22-23(3)4)32(44)38-26(15-6-2)31(43)34(46)37-21-28(42)40-30(35(47)48)25-18-13-9-14-19-25/h9,13-14,18-19,23-24,26-27,29-30H,5-8,10-12,15-17,20-22H2,1-4H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
300 -37.9n/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))
BDBM9926
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC1OCCO1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C35H51N5O11/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(18-27-49-16-17-50-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)51-20-21(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
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
300 -37.9n/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))
BDBM9928
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C36H55N5O9/c1-6-13-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-16-11-8-12-17-25)38-32(44)27(19-18-22(2)3)39-33(45)29(24-14-9-7-10-15-24)41-36(49)50-21-23(4)5/h8,11-12,16-17,22-24,26-27,29-30H,6-7,9-10,13-15,18-21H2,1-5H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
310 -37.8n/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 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))
BDBM9927
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC1OCCCO1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C36H53N5O11/c1-4-12-25(31(43)34(46)37-20-27(42)40-30(35(47)48)24-15-9-6-10-16-24)38-32(44)26(19-28-50-17-11-18-51-28)39-33(45)29(23-13-7-5-8-14-23)41-36(49)52-21-22(2)3/h6,9-10,15-16,22-23,25-26,28-30H,4-5,7-8,11-14,17-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t25?,26-,29-,30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
430 -36.9n/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))
BDBM9925
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC1SCc2ccccc2CS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C41H55N5O9S2/c1-4-13-30(36(48)39(51)42-21-32(47)45-35(40(52)53)27-16-9-6-10-17-27)43-37(49)31(20-33-56-23-28-18-11-12-19-29(28)24-57-33)44-38(50)34(26-14-7-5-8-15-26)46-41(54)55-22-25(2)3/h6,9-12,16-19,25-26,30-31,33-35H,4-5,7-8,13-15,20-24H2,1-3H3,(H,42,51)(H,43,49)(H,44,50)(H,45,47)(H,46,54)(H,52,53)/t30?,31-,34-,35-/m0/s1
PDB
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UniProtKB/SwissProt

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DrugBank
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Article
PubMed
2.30E+3 -32.7n/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...


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
* indicates data uncertainty>20%