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PubMed code 15501035

Compile data set for download or QSAR
Found 12 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))
BDBM9745
PNG
((4S)-4-{[(1S)-3-carboxy-1-{[(1S)-1-{[(2S)-1-[(5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C
Show InChI InChI=1S/C44H60Cl2N8O15/c1-8-10-28(37(61)42(66)47-19-34(60)69-17-9-2)49-40(64)31-21-53(20-25-11-12-26(45)27(46)18-25)44(68)54(31)43(67)36(23(5)6)52-41(65)35(22(3)4)51-39(63)30(14-16-33(58)59)50-38(62)29(48-24(7)55)13-15-32(56)57/h9,11-12,18,22-23,28-31,35-36H,2,8,10,13-17,19-21H2,1,3-7H3,(H,47,66)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,65)(H,56,57)(H,58,59)/t28?,29-,30-,31-,35-,36-/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9741
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(5S)-3-benzyl-2...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C42H60N8O13/c1-8-13-27(35(56)40(61)43-20-9-2)45-38(59)30-22-49(21-26-14-11-10-12-15-26)42(63)50(30)41(62)34(24(5)6)48-39(60)33(23(3)4)47-37(58)29(17-19-32(54)55)46-36(57)28(44-25(7)51)16-18-31(52)53/h9-12,14-15,23-24,27-30,33-34H,2,8,13,16-22H2,1,3-7H3,(H,43,61)(H,44,51)(H,45,59)(H,46,57)(H,47,58)(H,48,60)(H,52,53)(H,54,55)/t27?,28-,29-,30-,33-,34-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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PC sid
UniChem

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Article
PubMed
1.00E+3 -34.8n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9743
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(5S)-3-benzyl-2...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C
Show InChI InChI=1S/C44H62N8O15/c1-8-13-28(37(59)42(64)45-21-34(58)67-20-9-2)47-40(62)31-23-51(22-27-14-11-10-12-15-27)44(66)52(31)43(65)36(25(5)6)50-41(63)35(24(3)4)49-39(61)30(17-19-33(56)57)48-38(60)29(46-26(7)53)16-18-32(54)55/h9-12,14-15,24-25,28-31,35-36H,2,8,13,16-23H2,1,3-7H3,(H,45,64)(H,46,53)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,54,55)(H,56,57)/t28?,29-,30-,31-,35-,36-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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PC sid
UniChem

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Article
PubMed
1.00E+3 -34.8n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9737
PNG
((4S)-4-{[(1S)-3-carboxy-1-{[(1S)-1-{[(2S)-1-[(5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H60N8O15/c1-9-12-23(32(54)37(59)40-17-10-2)42-35(57)26-18-46(19-29(53)62-11-3)39(61)47(26)38(60)31(21(6)7)45-36(58)30(20(4)5)44-34(56)25(14-16-28(51)52)43-33(55)24(41-22(8)48)13-15-27(49)50/h10,20-21,23-26,30-31H,2,9,11-19H2,1,3-8H3,(H,40,59)(H,41,48)(H,42,57)(H,43,55)(H,44,56)(H,45,58)(H,49,50)(H,51,52)/t23?,24-,25-,26-,30-,31-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

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Article
PubMed
4.00E+3 -31.3n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9736
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 14a | ...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C47H76N8O15/c1-15-18-29(38(60)43(65)48-23-16-2)50-41(63)32-24-54(25-35(59)68-17-3)45(67)55(32)44(66)37(27(6)7)53-42(64)36(26(4)5)52-40(62)31(20-22-34(58)70-47(12,13)14)51-39(61)30(49-28(8)56)19-21-33(57)69-46(9,10)11/h16,26-27,29-32,36-37H,2,15,17-25H2,1,3-14H3,(H,48,65)(H,49,56)(H,50,63)(H,51,61)(H,52,62)(H,53,64)/t29?,30-,31-,32-,36-,37-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

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Article
PubMed
3.00E+4 -26.2n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9735
PNG
((4S)-4-{[(1S)-3-carboxy-1-{[(1S)-2-methyl-1-{[(2S)...)
Show SMILES CCCC(NC(=O)[C@@H]1CNC(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C35H54N8O13/c1-8-10-20(28(49)33(54)36-15-9-2)39-31(52)23-16-37-35(56)43(23)34(55)27(18(5)6)42-32(53)26(17(3)4)41-30(51)22(12-14-25(47)48)40-29(50)21(38-19(7)44)11-13-24(45)46/h9,17-18,20-23,26-27H,2,8,10-16H2,1,3-7H3,(H,36,54)(H,37,56)(H,38,44)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,45,46)(H,47,48)/t20?,21-,22-,23-,26-,27-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.60E+4 -25.2n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9740
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 14b | ...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C50H76N8O13/c1-14-19-33(41(62)46(67)51-26-15-2)53-44(65)36-28-57(27-32-20-17-16-18-21-32)48(69)58(36)47(68)40(30(5)6)56-45(66)39(29(3)4)55-43(64)35(23-25-38(61)71-50(11,12)13)54-42(63)34(52-31(7)59)22-24-37(60)70-49(8,9)10/h15-18,20-21,29-30,33-36,39-40H,2,14,19,22-28H2,1,3-13H3,(H,51,67)(H,52,59)(H,53,65)(H,54,63)(H,55,64)(H,56,66)/t33?,34-,35-,36-,39-,40-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.10E+4 -24.5n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9734
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 7 | te...)
Show SMILES CCCC(NC(=O)[C@@H]1CNC(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C43H70N8O13/c1-14-16-26(34(55)39(60)44-21-15-2)47-37(58)29-22-45-41(62)51(29)40(61)33(24(5)6)50-38(59)32(23(3)4)49-36(57)28(18-20-31(54)64-43(11,12)13)48-35(56)27(46-25(7)52)17-19-30(53)63-42(8,9)10/h15,23-24,26-29,32-33H,2,14,16-22H2,1,3-13H3,(H,44,60)(H,45,62)(H,46,52)(H,47,58)(H,48,56)(H,49,57)(H,50,59)/t26?,27-,28-,29-,32-,33-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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UniChem

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Article
PubMed
6.90E+4 -24.1n/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...


Bioorg Med Chem Lett 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9738
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 16 | e...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C32H52N6O10/c1-10-13-21(26(40)29(43)33-14-11-2)34-27(41)22-15-37(16-23(39)47-12-3)32(46)38(22)30(44)25(20(8)9)35-28(42)24(19(6)7)36-31(45)48-17-18(4)5/h11,18-22,24-25H,2,10,12-17H2,1,3-9H3,(H,33,43)(H,34,41)(H,35,42)(H,36,45)/t21?,22-,24-,25-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.80E+4 -23.8n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9744
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 14c | ...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C
Show InChI InChI=1S/C52H76Cl2N8O15/c1-14-16-34(43(67)48(72)55-25-40(66)75-23-15-2)57-46(70)37-27-61(26-31-17-18-32(53)33(54)24-31)50(74)62(37)49(73)42(29(5)6)60-47(71)41(28(3)4)59-45(69)36(20-22-39(65)77-52(11,12)13)58-44(68)35(56-30(7)63)19-21-38(64)76-51(8,9)10/h15,17-18,24,28-29,34-37,41-42H,2,14,16,19-23,25-27H2,1,3-13H3,(H,55,72)(H,56,63)(H,57,70)(H,58,68)(H,59,69)(H,60,71)/t34?,35-,36-,37-,41-,42-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+5>-23.2n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9742
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 14bb |...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C
Show InChI InChI=1S/C52H78N8O15/c1-14-19-34(43(65)48(70)53-27-40(64)73-26-15-2)55-46(68)37-29-59(28-33-20-17-16-18-21-33)50(72)60(37)49(71)42(31(5)6)58-47(69)41(30(3)4)57-45(67)36(23-25-39(63)75-52(11,12)13)56-44(66)35(54-32(7)61)22-24-38(62)74-51(8,9)10/h15-18,20-21,30-31,34-37,41-42H,2,14,19,22-29H2,1,3-13H3,(H,53,70)(H,54,61)(H,55,68)(H,56,66)(H,57,67)(H,58,69)/t34?,35-,36-,37-,41-,42-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+5>-23.2n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9739
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 17 | e...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C27H43N5O9/c1-9-12-17(21(34)23(36)28-13-10-2)29-22(35)18-14-31(15-19(33)40-11-3)26(39)32(18)24(37)20(16(4)5)30-25(38)41-27(6,7)8/h10,16-18,20H,2,9,11-15H2,1,3-8H3,(H,28,36)(H,29,35)(H,30,38)/t17?,18-,20-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.50E+5 -22.2n/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 14: 5751-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%