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Compile Data Set for Download or QSAR

Found 1073 hits with Last Name = 'yao' and Initial = 'n'   
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))
BDBM12493
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-5,5-dimet...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C44H60N6O9/c1-6-14-33(39(53)41(55)45-26-36(52)48-37(42(56)49(4)5)29-16-9-7-10-17-29)46-40(54)34-25-32-27-50(34)43(57)38(30-18-11-8-12-19-30)47-35(51)24-28-15-13-20-31(23-28)58-22-21-44(2,3)59-32/h7,9-10,13,15-17,20,23,30,32-34,37-38H,6,8,11-12,14,18-19,21-22,24-27H2,1-5H3,(H,45,55)(H,46,54)(H,47,51)(H,48,52)/t32-,33?,34+,37+,38+/m1/s1
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6n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12483
PNG
((2S)-({N-[3-({[(5S,8S,10R)-5-cyclohexyl-3,6-dioxo-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C43H58N6O9/c1-4-14-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)29-16-7-5-8-17-29)45-40(53)34-25-32-27-49(34)43(56)38(30-18-9-6-10-19-30)46-35(50)24-28-15-13-20-31(23-28)57-21-11-12-22-58-32/h5,7-8,13,15-17,20,23,30,32-34,37-38H,4,6,9-12,14,18-19,21-22,24-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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7 -47.3n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12476
PNG
((2S)-({N-[(3S)-3-({[(7R,9S,12S)-12-cyclohexyl-11,1...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C42H56N6O9/c1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31/h5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32+,33+,36+,37+/m1/s1
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8 -47.0n/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12475
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H51N5O10/c1-2-11-30(36(48)38(50)41-23-33(47)44-35(40(52)53)27-15-7-4-8-16-27)42-37(49)31-22-29-24-45(31)39(51)34(26-13-5-3-6-14-26)43-32(46)21-25-12-9-17-28(20-25)54-18-10-19-55-29/h4,7-9,12,15-17,20,26,29-31,34-35H,2-3,5-6,10-11,13-14,18-19,21-24H2,1H3,(H,41,50)(H,42,49)(H,43,46)(H,44,47)(H,52,53)/t29-,30?,31+,34+,35+/m1/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...


J Med Chem 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12484
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCS2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C42H56N6O8S/c1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31/h5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32?,33+,36+,37+/m1/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...


J Med Chem 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
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))
BDBM12480
PNG
((2S)-({N-[(3S)-3-({[(7R,9S,12S)-12-tert-butyl-11,1...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H54N6O9/c1-7-13-29(34(49)37(51)41-23-32(48)43-33(38(52)45(5)6)26-15-9-8-10-16-26)42-36(50)30-22-28-24-46(30)39(53)35(40(2,3)4)44-31(47)21-25-14-11-17-27(20-25)54-18-12-19-55-28/h8-11,14-17,20,28-30,33,35H,7,12-13,18-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47)/t28-,29+,30+,33+,35-/m1/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
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 |r|
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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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))
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))
BDBM12492
PNG
(Proline-Based Macrocycle 44 | tert-butyl (2S)-({N-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C46H63N5O10/c1-7-15-34(40(54)42(56)47-27-37(53)50-39(31-19-12-9-13-20-31)44(58)61-45(2,3)4)48-41(55)35-26-33-28-51(35)43(57)38(30-17-10-8-11-18-30)49-36(52)25-29-16-14-21-32(24-29)59-23-22-46(5,6)60-33/h9,12-14,16,19-21,24,30,33-35,38-39H,7-8,10-11,15,17-18,22-23,25-28H2,1-6H3,(H,47,56)(H,48,55)(H,49,52)(H,50,53)/t33-,34?,35+,38+,39+/m1/s1
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16n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12494
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-tert-butyl-5,5-dimet...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C42H58N6O9/c1-9-14-30(35(51)38(53)43-24-33(50)45-34(39(54)47(7)8)27-16-11-10-12-17-27)44-37(52)31-23-29-25-48(31)40(55)36(41(2,3)4)46-32(49)22-26-15-13-18-28(21-26)56-20-19-42(5,6)57-29/h10-13,15-18,21,29-31,34,36H,9,14,19-20,22-25H2,1-8H3,(H,43,53)(H,44,52)(H,45,50)(H,46,49)/t29-,30?,31+,34+,36-/m1/s1
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17n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12495
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-isopropyl-5,5-dimeth...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H56N6O9/c1-8-13-30(36(50)38(52)42-23-33(49)45-35(39(53)46(6)7)27-15-10-9-11-16-27)43-37(51)31-22-29-24-47(31)40(54)34(25(2)3)44-32(48)21-26-14-12-17-28(20-26)55-19-18-41(4,5)56-29/h9-12,14-17,20,25,29-31,34-35H,8,13,18-19,21-24H2,1-7H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49)/t29-,30?,31+,34+,35+/m1/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
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))
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 |r|
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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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))
BDBM12482
PNG
(3-{[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-diox...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H54N6O9/c1-4-12-31(37(50)39(52)42-24-34(49)45-35(40(53)46(2)3)27-14-7-5-8-15-27)43-38(51)32-23-30-25-47(32)41(54)36(28-16-9-6-10-17-28)44-33(48)22-26-13-11-18-29(21-26)55-19-20-56-30/h5,7-8,11,13-15,18,21,28,30-32,35-36H,4,6,9-10,12,16-17,19-20,22-25H2,1-3H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49)/t30-,31?,32+,35+,36+/m1/s1
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30 -43.7n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12486
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCN2S(=O)(=O)c2ccccc2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C48H61N7O10S/c1-4-16-38(44(58)46(60)49-30-41(57)52-42(47(61)53(2)3)33-18-8-5-9-19-33)50-45(59)39-29-35-31-54(39)48(62)43(34-20-10-6-11-21-34)51-40(56)28-32-17-14-22-36(27-32)65-26-15-25-55(35)66(63,64)37-23-12-7-13-24-37/h5,7-9,12-14,17-19,22-24,27,34-35,38-39,42-43H,4,6,10-11,15-16,20-21,25-26,28-31H2,1-3H3,(H,49,60)(H,50,59)(H,51,56)(H,52,57)/t35-,38?,39+,42+,43+/m1/s1
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36n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
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))
BDBM12498
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-(2,3-dihydro-1H-inde...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1Cc2ccccc2C1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C47H58N6O9/c1-6-13-36(42(56)44(58)48-27-39(55)51-40(45(59)52(4)5)30-15-8-7-9-16-30)49-43(57)37-26-35-28-53(37)46(60)41(33-24-31-17-10-11-18-32(31)25-33)50-38(54)23-29-14-12-19-34(22-29)61-21-20-47(2,3)62-35/h7-12,14-19,22,33,35-37,40-41H,6,13,20-21,23-28H2,1-5H3,(H,48,58)(H,49,57)(H,50,54)(H,51,55)/t35-,36?,37+,40+,41+/m1/s1
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40n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12474
PNG
(Proline-Based Macrocycle 22 | tert-butyl (2S)-({N-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C44H59N5O10/c1-5-14-33(39(52)41(54)45-26-36(51)48-38(30-18-10-7-11-19-30)43(56)59-44(2,3)4)46-40(53)34-25-32-27-49(34)42(55)37(29-16-8-6-9-17-29)47-35(50)24-28-15-12-20-31(23-28)57-21-13-22-58-32/h7,10-12,15,18-20,23,29,32-34,37-38H,5-6,8-9,13-14,16-17,21-22,24-27H2,1-4H3,(H,45,54)(H,46,53)(H,47,50)(H,48,51)/t32-,33?,34+,37+,38+/m1/s1
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44 -42.7n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12497
PNG
((2S)-({N-[3-({[(7R,9S,12S)-5,5-dimethyl-11,14-diox...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C44H54N6O9/c1-6-14-33(39(53)41(55)45-26-36(52)48-37(42(56)49(4)5)29-16-9-7-10-17-29)46-40(54)34-25-32-27-50(34)43(57)38(30-18-11-8-12-19-30)47-35(51)24-28-15-13-20-31(23-28)58-22-21-44(2,3)59-32/h7-13,15-20,23,32-34,37-38H,6,14,21-22,24-27H2,1-5H3,(H,45,55)(H,46,54)(H,47,51)(H,48,52)/t32-,33?,34+,37+,38+/m1/s1
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46n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
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))
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))
BDBM12479
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C40H53N5O9/c1-2-11-31(37(49)39(51)41-23-35(48)42-32(25-46)27-13-5-3-6-14-27)43-38(50)33-22-30-24-45(33)40(52)36(28-15-7-4-8-16-28)44-34(47)21-26-12-9-17-29(20-26)53-18-10-19-54-30/h3,5-6,9,12-14,17,20,28,30-33,36,46H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,41,51)(H,42,48)(H,43,50)(H,44,47)/t30-,31?,32-,33+,36+/m1/s1
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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...


J Med Chem 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
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))
BDBM9727
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(S)-carbamo...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25?,26-,28-,29-/m0/s1
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66n/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...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM12496
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-isobutyl-5,5-dimethy...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C(C)CC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C42H58N6O9/c1-8-14-31(37(51)39(53)43-24-34(50)46-36(40(54)47(6)7)28-16-11-10-12-17-28)44-38(52)32-23-30-25-48(32)41(55)35(26(3)9-2)45-33(49)22-27-15-13-18-29(21-27)56-20-19-42(4,5)57-30/h10-13,15-18,21,26,30-32,35-36H,8-9,14,19-20,22-25H2,1-7H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t26?,30-,31?,32+,35+,36+/m1/s1
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70n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12490
PNG
(Proline-Based Macrocycle 42 | benzyl 2-(3-{[(7R,9S...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C41H54N4O9/c1-4-12-32(37(48)39(50)42-24-35(47)53-26-27-13-7-5-8-14-27)43-38(49)33-23-31-25-45(33)40(51)36(29-16-9-6-10-17-29)44-34(46)22-28-15-11-18-30(21-28)52-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,50)(H,43,49)(H,44,46)/t31-,32?,33+,36+/m1/s1
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88n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9731
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbon...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-7-14-24(29(42)32(45)36-20-26(41)39-28(33(46)47)23-17-12-9-13-18-23)37-30(43)25(19-21(2)3)38-31(44)27(22-15-10-8-11-16-22)40-34(48)49-35(4,5)6/h9,12-13,17-18,21-22,24-25,27-28H,7-8,10-11,14-16,19-20H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,27-,28-/m0/s1
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98n/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...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
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
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))
BDBM9729
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC(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 |r|
Show InChI InChI=1S/C35H53N5O9/c1-6-13-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-16-11-8-12-17-24)37-31(43)26(18-21(2)3)38-32(44)28(23-14-9-7-10-15-23)40-35(48)49-20-22(4)5/h8,11-12,16-17,21-23,25-26,28-29H,6-7,9-10,13-15,18-20H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29-/m0/s1
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120n/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...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12481
PNG
((2S)-({N-[(3S)-3-({[(7S,9S,12S)-12-tert-butyl-11,1...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H54N6O9/c1-7-13-29(34(49)37(51)41-23-32(48)43-33(38(52)45(5)6)26-15-9-8-10-16-26)42-36(50)30-22-28-24-46(30)39(53)35(40(2,3)4)44-31(47)21-25-14-11-17-27(20-25)54-18-12-19-55-28/h8-11,14-17,20,28-30,33,35H,7,12-13,18-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47)/t28-,29-,30-,33-,35+/m0/s1
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130 -40.0n/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: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
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)
BDBM50174451
PNG
((S)-(2-{3-[((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-o...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C40H53N5O9/c1-2-14-30(36(48)39(51)41-25-33(47)45-35(40(52)53)28-18-9-6-10-19-28)42-37(49)31-24-26-15-13-20-29(23-26)54-22-12-4-3-11-21-32(46)44-34(38(50)43-31)27-16-7-5-8-17-27/h6,9-10,13,15,18-20,23,27,30-31,34-35H,2-5,7-8,11-12,14,16-17,21-22,24-25H2,1H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53)/t30?,31-,34-,35-/m0/s1
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160n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay


J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50174449
PNG
((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-oxa-10,13-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C41H56N6O8/c1-3-15-31(37(50)41(54)43-26-34(49)47-35(39(52)42-2)28-17-8-6-9-18-28)44-38(51)32-25-27-16-14-21-30(24-27)55-23-13-5-4-12-22-33(48)46-36(40(53)45-32)29-19-10-7-11-20-29/h6,8-9,14,16-18,21,24,29,31-32,35-36H,3-5,7,10-13,15,19-20,22-23,25-26H2,1-2H3,(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,48)(H,47,49)/t31?,32-,35-,36-/m0/s1
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170n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay


J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12487
PNG
(3-({[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-11,14-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C([NH3+])=O |r|
Show InChI InChI=1S/C32H46N4O7/c1-4-9-24(28(38)29(33)39)34-30(40)25-18-23-19-36(25)31(41)27(21-11-6-5-7-12-21)35-26(37)17-20-10-8-13-22(16-20)42-15-14-32(2,3)43-23/h8,10,13,16,21,23-25,27H,4-7,9,11-12,14-15,17-19H2,1-3H3,(H2,33,39)(H,34,40)(H,35,37)/p+1/t23-,24?,25+,27+/m1/s1
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220n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
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
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 |r|
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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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))
BDBM12491
PNG
(N-[(benzylcarbamoyl)methyl]-3-{[(7R,9S,12S)-12-cyc...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C41H55N5O8/c1-4-12-32(37(49)39(51)43-25-35(48)42-24-27-13-7-5-8-14-27)44-38(50)33-23-31-26-46(33)40(52)36(29-16-9-6-10-17-29)45-34(47)22-28-15-11-18-30(21-28)53-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t31-,32?,33+,36+/m1/s1
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269n/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 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9725
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(1S)-1-carb...)
Show SMILES CCCC[C@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C33H58N6O8/c1-7-9-16-24(29(34)42)36-26(40)18-35-32(45)28(41)23(13-8-2)37-30(43)25(17-20(3)4)38-31(44)27(22-14-11-10-12-15-22)39-33(46)47-19-21(5)6/h20-25,27H,7-19H2,1-6H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,43)(H,38,44)(H,39,46)/t23?,24-,25-,27-/m0/s1
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280n/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...


Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50174448
PNG
((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-oxa-10,13-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H58N6O8/c1-4-16-32(38(51)41(54)43-27-35(50)47-37(42(55)48(2)3)30-20-11-8-12-21-30)44-39(52)33-26-28-17-15-22-31(25-28)56-24-14-6-5-13-23-34(49)46-36(40(53)45-33)29-18-9-7-10-19-29/h8,11-12,15,17,20-22,25,29,32-33,36-37H,4-7,9-10,13-14,16,18-19,23-24,26-27H2,1-3H3,(H,43,54)(H,44,52)(H,45,53)(H,46,49)(H,47,50)/t32?,33-,36-,37-/m0/s1
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310n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay


J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12478
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-11,14-dio...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C#N)c1ccccc1 |r|
Show InChI InChI=1S/C40H50N6O8/c1-2-11-31(37(49)39(51)42-24-35(48)43-32(23-41)27-13-5-3-6-14-27)44-38(50)33-22-30-25-46(33)40(52)36(28-15-7-4-8-16-28)45-34(47)21-26-12-9-17-29(20-26)53-18-10-19-54-30/h3,5-6,9,12-14,17,20,28,30-33,36H,2,4,7-8,10-11,15-16,18-19,21-22,24-25H2,1H3,(H,42,51)(H,43,48)(H,44,50)(H,45,47)/t30-,31?,32-,33+,36+/m1/s1
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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...


J Med Chem 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
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