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Compile Data Set for Download or QSAR

Found 55 hits with Last Name = 'prongay' and Initial = 'aj'   
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))
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 |r,TLB:30:29:26.25:28|
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))
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 |r,TLB:31:30:27.26:29|
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))
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 |r|
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 |r|
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))
BDBM17886
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C |r|
Show InChI InChI=1S/C25H39Cl2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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19n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9760
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)C1CCCCC1)c1ccccc1 |r,TLB:30:29:26.25:28,THB:21:23:26.25:28|
Show InChI InChI=1S/C39H57N7O7/c1-39(2,3)44-38(53)43-31(25-14-10-7-11-15-25)37(52)46-27-19-18-26(21-27)32(46)34(49)41-28(20-23-16-17-23)33(48)35(50)40-22-29(47)42-30(36(51)45(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,50)(H,41,49)(H,42,47)(H2,43,44,53)/t26?,27?,28?,30-,31-,32-/m0/s1
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19 -44.8n/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))
BDBM9753
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)OC(C)(C)C)C(C)(C)C)c1ccccc1 |r,TLB:30:29:26.25:28,THB:21:23:26.25:28|
Show InChI InChI=1S/C37H54N6O8/c1-36(2,3)30(41-35(50)51-37(4,5)6)34(49)43-24-17-16-23(19-24)28(43)31(46)39-25(18-21-14-15-21)29(45)32(47)38-20-26(44)40-27(33(48)42(7)8)22-12-10-9-11-13-22/h9-13,21,23-25,27-28,30H,14-20H2,1-8H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1
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19 -44.8n/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))
BDBM9758
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)OC(C)(C)C)C1CCCCC1)c1ccccc1 |r,TLB:30:29:26.25:28|
Show InChI InChI=1S/C39H56N6O8/c1-39(2,3)53-38(52)43-31(25-14-10-7-11-15-25)37(51)45-27-19-18-26(21-27)32(45)34(48)41-28(20-23-16-17-23)33(47)35(49)40-22-29(46)42-30(36(50)44(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31-,32-/m0/s1
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20 -44.7n/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 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))
BDBM9762
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)C1CCCCC1)c1ccccc1 |r,TLB:31:30:27.26:29|
Show InChI InChI=1S/C40H59N7O7/c1-40(2,3)45-39(54)44-32(26-17-10-7-11-18-26)38(53)47-28-20-19-27(22-28)33(47)35(50)42-29(21-24-13-12-14-24)34(49)36(51)41-23-30(48)43-31(37(52)46(4)5)25-15-8-6-9-16-25/h6,8-9,15-16,24,26-29,31-33H,7,10-14,17-23H2,1-5H3,(H,41,51)(H,42,50)(H,43,48)(H2,44,45,54)/t27?,28?,29?,31-,32-,33-/m0/s1
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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...


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))
BDBM9754
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)OC(C)(C)C)C(C)(C)C)c1ccccc1 |r,TLB:31:30:27.26:29|
Show InChI InChI=1S/C38H56N6O8/c1-37(2,3)31(42-36(51)52-38(4,5)6)35(50)44-25-18-17-24(20-25)29(44)32(47)40-26(19-22-13-12-14-22)30(46)33(48)39-21-27(45)41-28(34(49)43(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,39,48)(H,40,47)(H,41,45)(H,42,51)/t24?,25?,26?,28-,29-,31+/m0/s1
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27 -43.9n/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: 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))
BDBM17898
PNG
(Ketoamide inhibitor, 35 | N-{1-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1
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38n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9752
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CC(C)CC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r,TLB:15:14:11.10:13|
Show InChI InChI=1S/C37H56N6O8/c1-21(2)18-25(29(45)32(47)38-20-26(44)40-27(33(48)42(9)10)22-14-12-11-13-15-22)39-31(46)28-23-16-17-24(19-23)43(28)34(49)30(36(3,4)5)41-35(50)51-37(6,7)8/h11-15,21,23-25,27-28,30H,16-20H2,1-10H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1
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40 -42.9n/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: 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))
BDBM9756
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=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 |r,TLB:15:14:11.10:13,THB:6:8:11.10:13|
Show InChI InChI=1S/C39H58N6O8/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31-,32-/m0/s1
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41 -42.9n/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: 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
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17884
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H41F2N5O5/c1-23(2,3)18(31-22(38)32-24(4,5)6)21(37)33-11-13-15(25(13,7)8)16(33)20(36)30-14(17(34)19(29)35)9-12-10-26(12,27)28/h12-16,18H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12?,13-,14?,15-,16?,18?/m0/s1
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50n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9759
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)OC(C)(C)C)C1CCCCC1)c1ccccc1 |r,TLB:31:30:27.26:29|
Show InChI InChI=1S/C40H58N6O8/c1-40(2,3)54-39(53)44-32(26-17-10-7-11-18-26)38(52)46-28-20-19-27(22-28)33(46)35(49)42-29(21-24-13-12-14-24)34(48)36(50)41-23-30(47)43-31(37(51)45(4)5)25-15-8-6-9-16-25/h6,8-9,15-16,24,26-29,31-33H,7,10-14,17-23H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t27?,28?,29?,31-,32-,33-/m0/s1
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51 -42.3n/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 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))
BDBM9757
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CC(C)CC(NC(=O)[C@@H]1C2CCC(C2)N1C(=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 |r,TLB:15:14:11.10:13,THB:6:8:11.10:13|
Show InChI InChI=1S/C39H58N6O8/c1-23(2)20-28(33(47)35(49)40-22-29(46)42-30(36(50)44(6)7)24-14-10-8-11-15-24)41-34(48)32-26-18-19-27(21-26)45(32)37(51)31(25-16-12-9-13-17-25)43-38(52)53-39(3,4)5/h8,10-11,14-15,23,25-28,30-32H,9,12-13,16-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31-,32-/m0/s1
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53 -42.2n/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: 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))
BDBM17875
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-2-cy...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C27H45N5O5/c1-7-11-17(21(33)22(28)34)29-23(35)20-18-16(27(18,5)6)14-32(20)24(36)19(15-12-9-8-10-13-15)30-25(37)31-26(2,3)4/h15-20H,7-14H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t16-,17?,18-,19?,20?/m0/s1
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54 -42.2n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12297
PNG
(1,1-Dimethylethyl-[1(S)-[[(1R,5S)-2(S)-[[[3-amino-...)
Show SMILES CC(C)(C)OC(=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 |r|
Show InChI InChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-17,19H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17-,19+/m0/s1
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57 -42.0n/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 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))
BDBM17896
PNG
(Ketoamide inhibitor, 33 | propan-2-yl N-{2-[(1R,5S...)
Show SMILES CC(C)OC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C27H42N4O6/c1-14(2)37-26(36)30-20(16-8-6-5-7-9-16)25(35)31-13-17-19(27(17,3)4)21(31)24(34)29-18(12-15-10-11-15)22(32)23(28)33/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t17-,18?,19-,20?,21?/m0/s1
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60n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17897
PNG
(Ketoamide inhibitor, 34 | N-{2-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1
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68n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9751
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r,TLB:15:14:11.10:13|
Show InChI InChI=1S/C37H56N6O8/c1-10-11-17-25(29(45)32(47)38-21-26(44)40-27(33(48)42(8)9)22-15-13-12-14-16-22)39-31(46)28-23-18-19-24(20-23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h12-16,23-25,27-28,30H,10-11,17-21H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1
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81 -41.2n/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: 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))
BDBM9755
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=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 |r,TLB:14:13:10.9:12|
Show InChI InChI=1S/C38H56N6O8/c1-7-14-27(32(46)34(48)39-22-28(45)41-29(35(49)43(5)6)23-15-10-8-11-16-23)40-33(47)31-25-19-20-26(21-25)44(31)36(50)30(24-17-12-9-13-18-24)42-37(51)52-38(2,3)4/h8,10-11,15-16,24-27,29-31H,7,9,12-14,17-22H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25?,26?,27?,29-,30-,31-/m0/s1
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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 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))
BDBM17893
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3-me...)
Show SMILES CC(C)C(NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-12(2)17(28-23(35)29-24(3,4)5)22(34)30-11-14-16(25(14,6)7)18(30)21(33)27-15(10-13-8-9-13)19(31)20(26)32/h12-18H,8-11H2,1-7H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t14-,15?,16-,17?,18?/m0/s1
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100n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17882
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)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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100 -40.6n/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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9750
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r,TLB:14:13:10.9:12|
Show InChI InChI=1S/C36H54N6O8/c1-10-14-24(28(44)31(46)37-20-25(43)39-26(32(47)41(8)9)21-15-12-11-13-16-21)38-30(45)27-22-17-18-23(19-22)42(27)33(48)29(35(2,3)4)40-34(49)50-36(5,6)7/h11-13,15-16,22-24,26-27,29H,10,14,17-20H2,1-9H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t22?,23?,24?,26-,27-,29+/m0/s1
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110 -40.4n/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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50171301
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O9/c1-2-10-32(38(50)41(53)43-25-35(49)47-37(42(54)55)29-14-7-4-8-15-29)44-39(51)33-24-27-11-9-16-31(23-27)56-30-20-17-26(18-21-30)19-22-34(48)46-36(40(52)45-33)28-12-5-3-6-13-28/h4,7-9,11,14-18,20-21,23,28,32-33,36-37H,2-3,5-6,10,12-13,19,22,24-25H2,1H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,54,55)/t32-,33-,36-,37-/m0/s1
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110n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...


J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17885
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1
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115n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17887
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(F)F)C(C)(C)C |r|
Show InChI InChI=1S/C25H39F2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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140n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50171302
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C44H53N5O9/c1-2-12-34(40(52)43(55)45-27-37(51)49-39(44(56)57)31-17-7-4-8-18-31)46-41(53)35-26-29-14-11-19-33(25-29)58-32-23-21-28(22-24-32)13-9-10-20-36(50)48-38(42(54)47-35)30-15-5-3-6-16-30/h4,7-8,11,14,17-19,21-25,30,34-35,38-39H,2-3,5-6,9-10,12-13,15-16,20,26-27H2,1H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)(H,56,57)/t34-,35-,38-,39-/m0/s1
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160n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...


J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17876
PNG
(Ketoamide inhibitor, 5 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C25H42N4O6/c1-10-11-14(17(30)19(26)31)27-20(32)16-15-13(25(15,8)9)12-29(16)21(33)18(23(2,3)4)28-22(34)35-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,26,31)(H,27,32)(H,28,34)/t13-,14?,15-,16?,18?/m0/s1
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220 -38.6n/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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17895
PNG
(Ketoamide inhibitor, 32 | ethyl N-{2-[(1R,5S)-2-[(...)
Show SMILES CCOC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C26H40N4O6/c1-4-36-25(35)29-19(15-8-6-5-7-9-15)24(34)30-13-16-18(26(16,2)3)20(30)23(33)28-17(12-14-10-11-14)21(31)22(27)32/h14-20H,4-13H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)/t16-,17?,18-,19?,20?/m0/s1
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230n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50171305
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C43H51N5O9/c1-2-11-33(39(51)42(54)44-26-36(50)48-38(43(55)56)30-16-7-4-8-17-30)45-40(52)34-25-28-13-9-18-32(24-28)57-31-22-20-27(21-23-31)12-10-19-35(49)47-37(41(53)46-34)29-14-5-3-6-15-29/h4,7-9,13,16-18,20-24,29,33-34,37-38H,2-3,5-6,10-12,14-15,19,25-26H2,1H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)(H,55,56)/t33-,34-,37-,38-/m0/s1
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300n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...


J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50171302
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C44H53N5O9/c1-2-12-34(40(52)43(55)45-27-37(51)49-39(44(56)57)31-17-7-4-8-18-31)46-41(53)35-26-29-14-11-19-33(25-29)58-32-23-21-28(22-24-32)13-9-10-20-36(50)48-38(42(54)47-35)30-15-5-3-6-16-30/h4,7-8,11,14,17-19,21-25,30,34-35,38-39H,2-3,5-6,9-10,12-13,15-16,20,26-27H2,1H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)(H,56,57)/t34-,35-,38-,39-/m0/s1
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300n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-chlorophenylbutyric acid ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV proteas...


J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17877
PNG
(Ketoamide inhibitor, 6 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C26H44N4O6/c1-10-11-12-15(18(31)20(27)32)28-21(33)17-16-14(26(16,8)9)13-30(17)22(34)19(24(2,3)4)29-23(35)36-25(5,6)7/h14-17,19H,10-13H2,1-9H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17?,19?/m0/s1
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360 -37.4n/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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17878
PNG
(Ketoamide inhibitor, 8 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CC(C)CC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C26H44N4O6/c1-13(2)11-15(18(31)20(27)32)28-21(33)17-16-14(26(16,9)10)12-30(17)22(34)19(24(3,4)5)29-23(35)36-25(6,7)8/h13-17,19H,11-12H2,1-10H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17?,19?/m0/s1
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480 -36.7n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17888
PNG
(3-{[(3aR,6aR)-5-{2-[(tert-butylcarbamoyl)amino]-3,...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C |r|
Show InChI InChI=1S/C28H47N5O6/c1-26(2,3)21(31-25(38)32-27(4,5)6)24(37)33-14-18-16(13-28(7,8)39-18)19(33)23(36)30-17(20(34)22(29)35)12-15-10-9-11-15/h15-19,21H,9-14H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t16-,17?,18-,19?,21?/m0/s1
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500n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50370596
PNG
(CHEMBL1169404)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C44H52N6O10/c1-3-11-33(39(53)43(57)45-25-36(52)49-38(44(58)59)30-15-8-5-9-16-30)47-40(54)35-24-28-12-10-17-32(22-28)60-31-20-18-27(19-21-31)23-34(46-26(2)51)41(55)50-37(42(56)48-35)29-13-6-4-7-14-29/h5,8-10,12,15-22,29,33-35,37-38H,3-4,6-7,11,13-14,23-25H2,1-2H3,(H,45,57)(H,46,51)(H,47,54)(H,48,56)(H,49,52)(H,50,55)(H,58,59)/t33-,34-,35-,37-,38-/m0/s1
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800n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...


J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17894
PNG
(Ketoamide inhibitor, 31 | methyl N-{2-[(1R,5S)-2-[...)
Show SMILES COC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H38N4O6/c1-25(2)15-12-29(23(33)18(28-24(34)35-3)14-7-5-4-6-8-14)19(17(15)25)22(32)27-16(11-13-9-10-13)20(30)21(26)31/h13-19H,4-12H2,1-3H3,(H2,26,31)(H,27,32)(H,28,34)/t15-,16?,17-,18?,19?/m0/s1
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800n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17890
PNG
(3-{[(1R,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-16-17(27(7,8)38-16)18(32)22(35)29-15(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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960n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17891
PNG
(2-{2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbuta...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NC(CC1CCC1)C(=O)C(N)=O
Show InChI InChI=1S/C25H45N5O5/c1-14(2)12-17(21(33)27-16(18(31)20(26)32)13-15-10-9-11-15)28-22(34)19(24(3,4)5)29-23(35)30-25(6,7)8/h14-17,19H,9-13H2,1-8H3,(H2,26,32)(H,27,33)(H,28,34)(H2,29,30,35)
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1.00E+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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17874
PNG
(Ketoamide inhibitor, 36 | SCH 571696 | tert-butyl ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O |r|
Show InChI InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(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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1.40E+3 -34.0n/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 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))
BDBM9748
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1 |r,TLB:14:13:10.9:12,THB:5:7:10.9:12|
Show InChI InChI=1S/C33H48N4O8/c1-8-12-23(26(39)29(41)34-18-24(38)44-19-20-13-10-9-11-14-20)35-28(40)25-21-15-16-22(17-21)37(25)30(42)27(32(2,3)4)36-31(43)45-33(5,6)7/h9-11,13-14,21-23,25,27H,8,12,15-19H2,1-7H3,(H,34,41)(H,35,40)(H,36,43)/t21?,22?,23?,25-,27+/m0/s1
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1.50E+3 -33.8n/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))
BDBM17881
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-11-13-14(25(13,7)8)16(30)20(33)27-15(12-9-10-12)17(31)19(26)32/h12-16,18H,9-11H2,1-8H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t13-,14-,15?,16?,18?/m0/s1
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1.60E+3 -33.6n/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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17883
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-16(27(15,7)8)18(32)22(35)29-17(19(33)21(28)34)14-11-9-10-12-14/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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1.80E+3 -33.3n/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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50171301
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O9/c1-2-10-32(38(50)41(53)43-25-35(49)47-37(42(54)55)29-14-7-4-8-15-29)44-39(51)33-24-27-11-9-16-31(23-27)56-30-20-17-26(18-21-30)19-22-34(48)46-36(40(52)45-33)28-12-5-3-6-13-28/h4,7-9,11,14-18,20-21,23,28,32-33,36-37H,2-3,5-6,10,12-13,19,22,24-25H2,1H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,54,55)/t32-,33-,36-,37-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant towards Human neutrophil elastase HNE protease


J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM17879
PNG
(Ketoamide inhibitor, 9 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CC(C)(C)CC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C27H46N4O6/c1-24(2,3)12-15(18(32)20(28)33)29-21(34)17-16-14(27(16,10)11)13-31(17)22(35)19(25(4,5)6)30-23(36)37-26(7,8)9/h14-17,19H,12-13H2,1-11H3,(H2,28,33)(H,29,34)(H,30,36)/t14-,15?,16-,17?,19?/m0/s1
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>3.30E+3>-31.8n/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...


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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9749
PNG
(2-(3-{[(3S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amin...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(O)=O |r,TLB:14:13:10.9:12|
Show InChI InChI=1S/C26H42N4O8/c1-8-9-16(19(33)22(35)27-13-17(31)32)28-21(34)18-14-10-11-15(12-14)30(18)23(36)20(25(2,3)4)29-24(37)38-26(5,6)7/h14-16,18,20H,8-13H2,1-7H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)/t14?,15?,16?,18-,20+/m0/s1
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3.80E+3 -31.5n/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: 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))
BDBM17873
PNG
((2S)-2-(2-{3-[(2S)-4-methyl-2-[(4E)-7-methyl-2-(pr...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25?,26?,27-,29-/m0/s1
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4.30E+3 -31.1n/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 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))
BDBM17889
PNG
(3-[(1-{2-[(tert-butylcarbamoyl)amino]-3,3-dimethyl...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
Show InChI InChI=1S/C24H41N5O5/c1-23(2,3)18(27-22(34)28-24(4,5)6)21(33)29-12-8-11-16(29)20(32)26-15(17(30)19(25)31)13-14-9-7-10-14/h14-16,18H,7-13H2,1-6H3,(H2,25,31)(H,26,32)(H2,27,28,34)
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5.00E+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 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9747
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C |r,TLB:14:13:10.9:12|
Show InChI InChI=1S/C27H44N4O6/c1-9-11-18(20(32)23(34)28-14-10-2)29-22(33)19-16-12-13-17(15-16)31(19)24(35)21(26(3,4)5)30-25(36)37-27(6,7)8/h10,16-19,21H,2,9,11-15H2,1,3-8H3,(H,28,34)(H,29,33)(H,30,36)/t16?,17?,18?,19-,21+/m0/s1
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5.50E+3 -30.5n/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: 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
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