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PubMed code 19022670

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27076
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-(dihydroxyborany...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O |r|
Show InChI InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
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PubMed
 0.200 -56.3n/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 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27072
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-t...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O |r|
Show InChI InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
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 0.5 -54.0n/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...

Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27074
PNG
((1R,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C25H45BN4O5/c1-23(2,3)19(28-22(33)29-24(4,5)6)21(32)30-13-15-17(25(15,7)8)18(30)20(31)27-16(26(34)35)12-14-10-9-11-14/h14-19,34-35H,9-13H2,1-8H3,(H,27,31)(H2,28,29,33)/t15-,16-,17-,18?,19+/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27070
PNG
((1R,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C35H59BN4O5/c1-31(2,3)27(38-30(43)39-32(4,5)6)29(42)40-18-21-25(34(21,9)10)26(40)28(41)37-24(15-19-13-12-14-19)36-44-23-17-20-16-22(33(20,7)8)35(23,11)45-36/h19-27H,12-18H2,1-11H3,(H,37,41)(H2,38,39,43)/t20?,21-,22?,23+,24-,25-,26?,27+,35-/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27071
PNG
((1R,2S,5S)-3-[(2S)-2-({[(2S)-1-[methane(methyl)sul...)
Show SMILES CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |r|
Show InChI InChI=1S/C36H64BN5O7S/c1-15-25(37-48-24-17-20-16-22(34(20,8)9)36(24,12)49-37)39-29(43)27-26-21(35(26,10)11)18-42(27)30(44)28(33(5,6)7)40-31(45)38-23(32(2,3)4)19-41(13)50(14,46)47/h20-28H,15-19H2,1-14H3,(H,39,43)(H2,38,40,45)/t20?,21-,22?,23+,24+,25-,26-,27-,28+,36-/m0/s1
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 34 -43.3n/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 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27075
PNG
((1R,2S,5S)-N-[(1R)-1-(dihydroxyboranyl)propyl]-3-[...)
Show SMILES CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)B(O)O |r|
Show InChI InChI=1S/C26H50BN5O7S/c1-12-17(27(36)37)29-21(33)19-18-15(26(18,8)9)13-32(19)22(34)20(25(5,6)7)30-23(35)28-16(24(2,3)4)14-31(10)40(11,38)39/h15-20,36-37H,12-14H2,1-11H3,(H,29,33)(H2,28,30,35)/t15-,16+,17-,18-,19-,20+/m0/s1
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 52 -42.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27073
PNG
((1R,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3...)
Show SMILES CC[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |r|
Show InChI InChI=1S/C32H55BN4O5/c1-13-21(33-41-20-15-17-14-19(30(17,8)9)32(20,12)42-33)34-25(38)23-22-18(31(22,10)11)16-37(23)26(39)24(28(2,3)4)35-27(40)36-29(5,6)7/h17-24H,13-16H2,1-12H3,(H,34,38)(H2,35,36,40)/t17?,18-,19?,20+,21-,22-,23?,24+,32-/m0/s1
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 380 -37.3n/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 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27069
PNG
((1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-...)
Show SMILES CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |r|
Show InChI InChI=1S/C32H55BN4O5/c1-13-21(33-41-20-15-17-14-19(30(17,8)9)32(20,12)42-33)34-25(38)23-22-18(31(22,10)11)16-37(23)26(39)24(28(2,3)4)35-27(40)36-29(5,6)7/h17-24H,13-16H2,1-12H3,(H,34,38)(H2,35,36,40)/t17?,18-,19?,20+,21-,22-,23-,24+,32-/m0/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...

Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%