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Compile Data Set for Download or QSAR

Found 56 hits with Last Name = 'parekh' and Initial = 'tn'   
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
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187938
PNG
(3-{(7R,9S,12S)-9-[1-((S)-dimethylcarbamoyl-phenyl-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCC(C1)C(O)=O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H56N6O11/c1-4-11-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-13-6-5-7-14-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-9-16-29(22-28)43(57)58)46-34(50)21-26-12-8-17-30(20-26)59-18-10-19-60-31/h5-8,12-14,17,20,28-29,31-33,36-37H,4,9-11,15-16,18-19,21-25H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,57,58)/t28?,29?,31-,32?,33+,36+,37+/m1/s1
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 6n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187936
PNG
((7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10...)
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)N(C)C)c1ccccc1
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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 8n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187934
PNG
((7R,9S,12S)-12-cyclohexyl-19-methyl-11,14-dioxo-2,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1ccc(C)c(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O9/c1-5-13-32(39(52)41(54)44-25-36(51)47-37(42(55)48(3)4)29-14-8-6-9-15-29)45-40(53)33-24-31-26-49(33)43(56)38(30-16-10-7-11-17-30)46-35(50)23-28-19-18-27(2)34(22-28)58-21-12-20-57-31/h6,8-9,14-15,18-19,22,30-33,37-38H,5,7,10-13,16-17,20-21,23-26H2,1-4H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t31-,32?,33+,37+,38+/m1/s1
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 12n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187930
PNG
(4-{(7R,9S,12S)-9-[1-((S)-dimethylcarbamoyl-phenyl-...)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@]([H])(NC(=O)Cc1cccc(OCCCO2)c1)[C@@]1([H])CC[C@@H](CC1)C(O)=O)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |wU:3.38,29.35,51.54,1.0,8.9,25.28,(17.8,-12.47,;16.63,-13.92,;18.13,-14.24,;18.29,-15.78,;16.89,-16.4,;15.85,-15.25,;16.56,-17.91,;17.7,-18.94,;15.1,-18.37,;16.43,-19.14,;13.96,-17.34,;12.06,-17.92,;12.07,-19.46,;10.72,-17.16,;10.7,-15.62,;9.35,-14.86,;9.34,-13.32,;10.67,-12.54,;12,-13.31,;13.33,-12.53,;13.32,-10.99,;14.65,-10.21,;15.99,-10.97,;16,-12.51,;12.02,-14.84,;14.77,-19.88,;13.68,-18.79,;13.31,-20.35,;12.99,-21.85,;14.12,-22.89,;15.59,-22.42,;15.92,-20.91,;13.79,-24.4,;12.32,-24.87,;14.94,-25.44,;19.63,-16.55,;19.63,-18.09,;20.96,-15.78,;22.29,-16.55,;22.29,-18.09,;20.96,-18.86,;20.96,-20.4,;23.62,-15.78,;23.62,-14.24,;24.95,-16.55,;24.95,-18.09,;26.29,-15.78,;27.63,-16.55,;28.96,-15.78,;28.96,-14.24,;30.29,-16.55,;31.62,-15.78,;32.96,-16.55,;32.96,-18.09,;34.29,-15.78,;35.63,-16.55,;34.29,-14.24,;31.62,-14.24,;32.96,-13.47,;32.96,-11.93,;31.63,-11.17,;30.29,-11.94,;30.3,-13.48,)|
Show InChI InChI=1S/C43H56N6O11/c1-4-10-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-12-6-5-7-13-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-17-29(18-16-28)43(57)58)46-34(50)22-26-11-8-14-30(21-26)59-19-9-20-60-31/h5-8,11-14,21,28-29,31-33,36-37H,4,9-10,15-20,22-25H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,57,58)/t28?,29-,31-,32?,33+,36+,37+/m1/s1
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 19n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50187935
PNG
((6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc1cccc(OCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H56N6O9/c1-4-12-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-14-7-5-8-15-28)44-39(52)33-24-31-26-48(33)42(55)37(29-16-9-6-10-17-29)45-34(49)20-19-27-13-11-18-30(23-27)56-21-22-57-31/h5,7-8,11,13-15,18,23,29,31-33,36-37H,4,6,9-10,12,16-17,19-22,24-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32?,33+,36+,37+/m1/s1
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 25n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50187929
PNG
((7R,9S,12S)-12-cyclohexyl-15-methyl-11,14-dioxo-2,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)N(C)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H59N7O9/c1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t32-,33?,34+,36+,37+/m1/s1
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 26n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50024579
PNG
(CHEMBL3084341)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@]([H])(NC(=O)Cc1cccc(OCCCO2)c1)[C@]1([H])CC[C@@H](CC1)C(O)=O)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |wU:3.38,51.54,1.0,8.9,25.28,wD:29.35,(17.8,-12.47,;16.63,-13.92,;18.13,-14.24,;18.29,-15.78,;16.89,-16.4,;15.85,-15.25,;16.56,-17.91,;17.7,-18.94,;15.1,-18.37,;16.43,-19.14,;13.96,-17.34,;12.06,-17.92,;12.07,-19.46,;10.72,-17.16,;10.7,-15.62,;9.35,-14.86,;9.34,-13.32,;10.67,-12.54,;12,-13.31,;13.33,-12.53,;13.32,-10.99,;14.65,-10.21,;15.99,-10.97,;16,-12.51,;12.02,-14.84,;14.77,-19.88,;13.68,-18.79,;15.92,-20.91,;15.59,-22.42,;14.12,-22.89,;12.99,-21.85,;13.31,-20.35,;13.79,-24.4,;12.32,-24.87,;14.94,-25.44,;19.63,-16.55,;19.63,-18.09,;20.96,-15.78,;22.29,-16.55,;22.29,-18.09,;20.96,-18.86,;20.96,-20.4,;23.62,-15.78,;23.62,-14.24,;24.95,-16.55,;24.95,-18.09,;26.29,-15.78,;27.63,-16.55,;28.96,-15.78,;28.96,-14.24,;30.29,-16.55,;31.62,-15.78,;32.96,-16.55,;32.96,-18.09,;34.29,-15.78,;35.63,-16.55,;34.29,-14.24,;31.62,-14.24,;32.96,-13.47,;32.96,-11.93,;31.63,-11.17,;30.29,-11.94,;30.3,-13.48,)|
Show InChI InChI=1S/C43H56N6O11/c1-4-10-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-12-6-5-7-13-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-17-29(18-16-28)43(57)58)46-34(50)22-26-11-8-14-30(21-26)59-19-9-20-60-31/h5-8,11-14,21,28-29,31-33,36-37H,4,9-10,15-20,22-25H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,57,58)/t28-,29+,31-,32?,33+,36+,37+/m1/s1
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 30n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187927
PNG
((7R,9S,12S)-12-cyclohexyl-18-methyl-11,14-dioxo-2,...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cc(C)cc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O9/c1-5-13-33(39(52)41(54)44-25-36(51)47-37(42(55)48(3)4)29-14-8-6-9-15-29)45-40(53)34-24-32-26-49(34)43(56)38(30-16-10-7-11-17-30)46-35(50)23-28-20-27(2)21-31(22-28)57-18-12-19-58-32/h6,8-9,14-15,20-22,30,32-34,37-38H,5,7,10-13,16-19,23-26H2,1-4H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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 30n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50187937
PNG
((7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cc(OC)cc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O10/c1-5-13-33(39(52)41(54)44-25-36(51)47-37(42(55)48(2)3)28-14-8-6-9-15-28)45-40(53)34-24-32-26-49(34)43(56)38(29-16-10-7-11-17-29)46-35(50)22-27-20-30(57-4)23-31(21-27)58-18-12-19-59-32/h6,8-9,14-15,20-21,23,29,32-34,37-38H,5,7,10-13,16-19,22,24-26H2,1-4H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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 32n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187931
PNG
((5S,8S,10R)-5-cyclohexyl-2-methyl-3,6-dioxo-11,15-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)N(C)c1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H57N7O9/c1-5-14-32(37(51)39(53)43-25-34(50)45-35(40(54)47(2)3)27-15-8-6-9-16-27)44-38(52)33-24-31-26-49(33)41(55)36(28-17-10-7-11-18-28)46-42(56)48(4)29-19-12-20-30(23-29)57-21-13-22-58-31/h6,8-9,12,15-16,19-20,23,28,31-33,35-36H,5,7,10-11,13-14,17-18,21-22,24-26H2,1-4H3,(H,43,53)(H,44,52)(H,45,50)(H,46,56)/t31-,32?,33+,35+,36+/m1/s1
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 90n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus)		BDBM50187933
PNG
((5S,8S,10R)-5-tert-butyl-3,6-dioxo-2,11,15-trioxa-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Oc1cccc(OCCCO2)c1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C39H52N6O10/c1-7-13-28(32(47)35(49)40-22-30(46)42-31(36(50)44(5)6)24-14-9-8-10-15-24)41-34(48)29-21-27-23-45(29)37(51)33(39(2,3)4)43-38(52)55-26-17-11-16-25(20-26)53-18-12-19-54-27/h8-11,14-17,20,27-29,31,33H,7,12-13,18-19,21-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t27-,28?,29+,31+,33-/m1/s1
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 200n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50187932
PNG
((4S,7S,9R)-4-tert-butyl-2,5-dioxo-10,15-dioxa-3,6-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)c1cccc(OCCCCO2)c1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C40H54N6O9/c1-7-14-29(33(48)37(51)41-23-31(47)43-32(38(52)45(5)6)25-15-9-8-10-16-25)42-36(50)30-22-28-24-46(30)39(53)34(40(2,3)4)44-35(49)26-17-13-18-27(21-26)54-19-11-12-20-55-28/h8-10,13,15-18,21,28-30,32,34H,7,11-12,14,19-20,22-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,47)(H,44,49)/t28-,29?,30+,32+,34-/m1/s1
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 210n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9745
PNG
((4S)-4-{[(1S)-3-carboxy-1-{[(1S)-1-{[(2S)-1-[(5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C |r|
Show InChI InChI=1S/C44H60Cl2N8O15/c1-8-10-28(37(61)42(66)47-19-34(60)69-17-9-2)49-40(64)31-21-53(20-25-11-12-26(45)27(46)18-25)44(68)54(31)43(67)36(23(5)6)52-41(65)35(22(3)4)51-39(63)30(14-16-33(58)59)50-38(62)29(48-24(7)55)13-15-32(56)57/h9,11-12,18,22-23,28-31,35-36H,2,8,10,13-17,19-21H2,1,3-7H3,(H,47,66)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,65)(H,56,57)(H,58,59)/t28?,29-,30-,31-,35-,36-/m0/s1
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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...

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


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12471
PNG
(Proline-Based Macrocycle 19 | benzyl 2-(3-{[(7R,9S...)
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)OCc1ccccc1 |r|
Show InChI InChI=1S/C39H50N4O9/c1-2-11-31(36(46)38(48)40-23-34(45)52-25-26-12-5-3-6-13-26)41-37(47)32-22-30-24-43(32)39(49)35(28-15-7-4-8-16-28)42-33(44)21-27-14-9-17-29(20-27)50-18-10-19-51-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44)/t30-,31?,32+,35+/m1/s1
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 430 -36.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12477
PNG
((2S)-({N-[(3R)-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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 500 -36.6n/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: 995-1005 (2006)


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


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12488
PNG
((7R,9S,12S)-N-{1-[(allylamino)(oxo)acetyl]butyl}-1...)
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=C |r|
Show InChI InChI=1S/C35H50N4O7/c1-5-11-27(31(41)33(43)36-17-6-2)37-32(42)28-21-26-22-39(28)34(44)30(24-13-8-7-9-14-24)38-29(40)20-23-12-10-15-25(19-23)45-18-16-35(3,4)46-26/h6,10,12,15,19,24,26-28,30H,2,5,7-9,11,13-14,16-18,20-22H2,1,3-4H3,(H,36,43)(H,37,42)(H,38,40)/t26-,27?,28+,30+/m1/s1
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 530n/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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12489
PNG
(2-(3-{[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-11,1...)
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)=O |r|
Show InChI InChI=1S/C34H48N4O9/c1-4-9-25(30(42)32(44)35-19-28(40)41)36-31(43)26-18-24-20-38(26)33(45)29(22-11-6-5-7-12-22)37-27(39)17-21-10-8-13-23(16-21)46-15-14-34(2,3)47-24/h8,10,13,16,22,24-26,29H,4-7,9,11-12,14-15,17-20H2,1-3H3,(H,35,44)(H,36,43)(H,37,39)(H,40,41)/t24-,25?,26+,29+/m1/s1
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 720n/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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9743
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(5S)-3-benzyl-2...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)OCC=C |r|
Show InChI InChI=1S/C44H62N8O15/c1-8-13-28(37(59)42(64)45-21-34(58)67-20-9-2)47-40(62)31-23-51(22-27-14-11-10-12-15-27)44(66)52(31)43(65)36(25(5)6)50-41(63)35(24(3)4)49-39(61)30(17-19-33(56)57)48-38(60)29(46-26(7)53)16-18-32(54)55/h9-12,14-15,24-25,28-31,35-36H,2,8,13,16-23H2,1,3-7H3,(H,45,64)(H,46,53)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,54,55)(H,56,57)/t28?,29-,30-,31-,35-,36-/m0/s1
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 1.00E+3 -34.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

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


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9741
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(5S)-3-benzyl-2...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C42H60N8O13/c1-8-13-27(35(56)40(61)43-20-9-2)45-38(59)30-22-49(21-26-14-11-10-12-15-26)42(63)50(30)41(62)34(24(5)6)48-39(60)33(23(3)4)47-37(58)29(17-19-32(54)55)46-36(57)28(44-25(7)51)16-18-31(52)53/h9-12,14-15,23-24,27-30,33-34H,2,8,13,16-22H2,1,3-7H3,(H,43,61)(H,44,51)(H,45,59)(H,46,57)(H,47,58)(H,48,60)(H,52,53)(H,54,55)/t27?,28-,29-,30-,33-,34-/m0/s1
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 1.00E+3 -34.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

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


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12473
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(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C39H51N5O8/c1-2-11-31(36(47)38(49)41-24-34(46)40-23-26-12-5-3-6-13-26)42-37(48)32-22-30-25-44(32)39(50)35(28-15-7-4-8-16-28)43-33(45)21-27-14-9-17-29(20-27)51-18-10-19-52-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,46)(H,41,49)(H,42,48)(H,43,45)/t30-,31?,32+,35+/m1/s1
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 1.10E+3 -34.6n/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: 995-1005 (2006)


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


(Hepatitis C virus)		BDBM50187928
PNG
((5S,8S,10R)-5-cyclohexyl-3,6-dioxo-11,15-dioxa-2,4...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Nc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C41H55N7O9/c1-4-13-31(36(50)38(52)42-24-33(49)45-34(39(53)47(2)3)26-14-7-5-8-15-26)44-37(51)32-23-30-25-48(32)40(54)35(27-16-9-6-10-17-27)46-41(55)43-28-18-11-19-29(22-28)56-20-12-21-57-30/h5,7-8,11,14-15,18-19,22,27,30-32,34-35H,4,6,9-10,12-13,16-17,20-21,23-25H2,1-3H3,(H,42,52)(H,44,51)(H,45,49)(H2,43,46,55)/t30-,31?,32+,34+,35+/m1/s1
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 1.60E+3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to HCV NS3 protease

Bioorg Med Chem Lett 16: 3960-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.022
BindingDB Entry DOI: 10.7270/Q28K78QB
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12485
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-6,6-dioxi...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCS2(=O)=O)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C42H56N6O10S/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)58-20-12-21-59(31,56)57/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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 3.30E+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 49: 995-1005 (2006)


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


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9737
PNG
((4S)-4-{[(1S)-3-carboxy-1-{[(1S)-1-{[(2S)-1-[(5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C39H60N8O15/c1-9-12-23(32(54)37(59)40-17-10-2)42-35(57)26-18-46(19-29(53)62-11-3)39(61)47(26)38(60)31(21(6)7)45-36(58)30(20(4)5)44-34(56)25(14-16-28(51)52)43-33(55)24(41-22(8)48)13-15-27(49)50/h10,20-21,23-26,30-31H,2,9,11-19H2,1,3-8H3,(H,40,59)(H,41,48)(H,42,57)(H,43,55)(H,44,56)(H,45,58)(H,49,50)(H,51,52)/t23?,24-,25-,26-,30-,31-/m0/s1
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 4.00E+3 -31.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

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


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12468
PNG
(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-diox...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(O)=O |r|
Show InChI InChI=1S/C30H41N3O8/c1-2-8-23(27(35)30(38)39)31-28(36)24-17-22-18-33(24)29(37)26(20-10-4-3-5-11-20)32-25(34)16-19-9-6-12-21(15-19)40-13-7-14-41-22/h6,9,12,15,20,22-24,26H,2-5,7-8,10-11,13-14,16-18H2,1H3,(H,31,36)(H,32,34)(H,38,39)/t22-,23?,24+,26+/m1/s1
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 6.10E+3 -30.3n/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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12472
PNG
(2-(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-d...)
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)=O |r|
Show InChI InChI=1S/C32H44N4O9/c1-2-8-24(29(40)31(42)33-18-27(38)39)34-30(41)25-17-23-19-36(25)32(43)28(21-10-4-3-5-11-21)35-26(37)16-20-9-6-12-22(15-20)44-13-7-14-45-23/h6,9,12,15,21,23-25,28H,2-5,7-8,10-11,13-14,16-19H2,1H3,(H,33,42)(H,34,41)(H,35,37)(H,38,39)/t23-,24?,25+,28+/m1/s1
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 7.40E+3 -29.8n/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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12469
PNG
(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-diox...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCO2)c1)C1CCCCC1)C(=O)C(=O)NC |r|
Show InChI InChI=1S/C31H44N4O7/c1-3-9-24(28(37)30(39)32-2)33-29(38)25-18-23-19-35(25)31(40)27(21-11-5-4-6-12-21)34-26(36)17-20-10-7-13-22(16-20)41-14-8-15-42-23/h7,10,13,16,21,23-25,27H,3-6,8-9,11-12,14-15,17-19H2,1-2H3,(H,32,39)(H,33,38)(H,34,36)/t23-,24?,25+,27+/m1/s1
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 9.90E+3 -29.0n/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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12470
PNG
(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-diox...)
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=C |r|
Show InChI InChI=1S/C33H46N4O7/c1-3-10-26(30(39)32(41)34-15-4-2)35-31(40)27-20-25-21-37(27)33(42)29(23-12-6-5-7-13-23)36-28(38)19-22-11-8-14-24(18-22)43-16-9-17-44-25/h4,8,11,14,18,23,25-27,29H,2-3,5-7,9-10,12-13,15-17,19-21H2,1H3,(H,34,41)(H,35,40)(H,36,38)/t25-,26?,27+,29+/m1/s1
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 1.00E+4 -29.0n/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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9736
PNG
(2-oxoimidazolidine-4-carboxylic acid deriv. 14a | ...)
Show SMILES CCCC(NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C47H76N8O15/c1-15-18-29(38(60)43(65)48-23-16-2)50-41(63)32-24-54(25-35(59)68-17-3)45(67)55(32)44(66)37(27(6)7)53-42(64)36(26(4)5)52-40(62)31(20-22-34(58)70-47(12,13)14)51-39(61)30(49-28(8)56)19-21-33(57)69-46(9,10)11/h16,26-27,29-32,36-37H,2,15,17-25H2,1,3-14H3,(H,48,65)(H,49,56)(H,50,63)(H,51,61)(H,52,62)(H,53,64)/t29?,30-,31-,32-,36-,37-/m0/s1
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 3.00E+4 -26.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

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


Article DOI: 10.1016/j.bmcl.2004.09.058
BindingDB Entry DOI: 10.7270/Q2G15Z2P
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9735
PNG
((4S)-4-{[(1S)-3-carboxy-1-{[(1S)-2-methyl-1-{[(2S)...)
Show SMILES CCCC(NC(=O)[C@@H]1CNC(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C35H54N8O13/c1-8-10-20(28(49)33(54)36-15-9-2)39-31(52)23-16-37-35(56)43(23)34(55)27(18(5)6)42-32(53)26(17(3)4)41-30(51)22(12-14-25(47)48)40-29(50)21(38-19(7)44)11-13-24(45)46/h9,17-18,20-23,26-27H,2,8,10-16H2,1,3-7H3,(H,36,54)(H,37,56)(H,38,44)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,45,46)(H,47,48)/t20?,21-,22-,23-,26-,27-/m0/s1
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 4.60E+4 -25.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

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


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