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PubMed code 19102654

Compile data set for download or QSAR
Found 32 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27031
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1CCC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H64N6O6/c1-9-20-40-34(49)32(47)26-17-15-13-11-10-12-14-16-18-27(35(50)45-23-25-30(39(25,7)8)31(45)33(48)41-26)42-36(51)43-28(37(2,3)4)24-44-21-19-38(5,6)22-29(44)46/h9,25-28,30-31H,1,10-24H2,2-8H3,(H,40,49)(H,41,48)(H2,42,43,51)/t25-,26-,27-,28+,30-,31-/m0/s1
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PubMed
2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27028
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H62N6O7/c1-9-19-40-34(50)32(48)25-17-15-13-11-10-12-14-16-18-26(35(51)45-22-24-30(39(24,7)8)31(45)33(49)41-25)42-36(52)43-27(37(2,3)4)23-44-28(46)20-38(5,6)21-29(44)47/h9,24-27,30-31H,1,10-23H2,2-8H3,(H,40,50)(H,41,49)(H2,42,43,52)/t24-,25-,26-,27+,30-,31-/m0/s1
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2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27016
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C34H54N6O7S2/c1-33(2,3)24(20-39(6)49(46,47)25-17-14-18-48-25)38-32(45)37-23-16-13-11-9-7-8-10-12-15-22(28(41)29(35)42)36-30(43)27-26-21(34(26,4)5)19-40(27)31(23)44/h14,17-18,21-24,26-27H,7-13,15-16,19-20H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23-,24+,26-,27-/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



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


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27030
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-3-a...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)C2CCC(C2)C1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H60N6O7/c1-7-19-40-33(48)31(46)26-15-13-11-9-8-10-12-14-16-27(36(51)44-21-25-29(39(25,5)6)30(44)32(47)41-26)42-37(52)43-28(38(2,3)4)22-45-34(49)23-17-18-24(20-23)35(45)50/h7,23-30H,1,8-22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,52)/t23?,24?,25-,26-,27-,28+,29-,30-/m0/s1
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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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27015
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22+,23-,24-/m0/s1
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3 -49.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



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


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27023
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C34H58N6O7S/c1-9-19-35-30(43)28(41)23-17-15-13-11-10-12-14-16-18-24(31(44)40-20-22-26(34(22,5)6)27(40)29(42)36-23)37-32(45)38-25(33(2,3)4)21-39(7)48(8,46)47/h9,22-27H,1,10-21H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25+,26-,27-/m0/s1
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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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27029
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-(...)
Show SMILES CN1CC(=O)N(C[C@@H](NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)C(=O)C1
Show InChI InChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1
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4n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27020
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C37H58N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h8,16,19,21,24-27,29-30H,1,9-15,17-18,20,22-23H2,2-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/m0/s1
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5 -48.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27000
PNG
(ketoamide derived macrocyclic inhibitor, 24 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC\C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H58N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h8-9,14-16,19-20,26-28,30-32H,10-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t26-,27-,28-,30-,31-,32-/m0/s1
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5 -48.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27002
PNG
(2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)am...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1
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6 -47.7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27001
PNG
(ketoamide derived macrocyclic inhibitor, 25 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H60N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t26-,27-,28-,30-,31-,32-/m0/s1
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6 -47.7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27022
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(1S)-1-cyclohexyl-2-c...)
Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCC[C@H](NC(=O)N[C@@H](C1CCCCC1)C(=O)C1CC1)C3=O)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C37H57N5O6/c1-4-21-38-34(46)32(44)26-17-13-8-6-5-7-9-14-18-27(35(47)42-22-25-28(37(25,2)3)30(42)33(45)39-26)40-36(48)41-29(31(43)24-19-20-24)23-15-11-10-12-16-23/h4,23-30H,1,5-22H2,2-3H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26-,27-,28-,29-,30-/m0/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27025
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(1,1-dioxo-2H,...)
Show SMILES CC(C)(C)[C@@H](CN1Cc2sccc2S1(=O)=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C37H56N6O7S2/c1-7-18-38-33(46)31(44)24-15-13-11-9-8-10-12-14-16-25(34(47)43-20-23-29(37(23,5)6)30(43)32(45)39-24)40-35(48)41-28(36(2,3)4)22-42-21-26-27(17-19-51-26)52(42,49)50/h7,17,19,23-25,28-30H,1,8-16,18,20-22H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24-,25-,28+,29-,30-/m0/s1
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7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27024
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C38H59N7O7S/c1-8-21-40-34(48)32(46)26-18-14-12-10-9-11-13-15-19-27(35(49)45-23-25-30(38(25,5)6)31(45)33(47)41-26)42-36(50)43-28(37(2,3)4)24-44(7)53(51,52)29-20-16-17-22-39-29/h8,16-17,20,22,25-28,30-31H,1,9-15,18-19,21,23-24H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26-,27-,28+,30-,31-/m0/s1
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7n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27017
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
Show InChI InChI=1S/C36H58N6O7S2/c1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27/h16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24-,25-,26+,28-,29-/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...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27013
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-cyclopropyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(=O)C1CC1
Show InChI InChI=1S/C31H49N5O6/c1-17(2)23(25(37)18-14-15-18)35-30(42)34-21-13-11-9-7-5-6-8-10-12-20(26(38)27(32)39)33-28(40)24-22-19(31(22,3)4)16-36(24)29(21)41/h17-24H,5-16H2,1-4H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22-,23-,24-/m0/s1
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11 -46.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27014
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(1S)-1-cyclohexyl-2-c...)
Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCC[C@H](NC(=O)N[C@@H](C1CCCCC1)C(=O)C1CC1)C3=O)C(=O)C(N)=O
Show InChI InChI=1S/C34H53N5O6/c1-34(2)22-19-39-27(25(22)34)31(43)36-23(29(41)30(35)42)15-11-6-4-3-5-7-12-16-24(32(39)44)37-33(45)38-26(28(40)21-17-18-21)20-13-9-8-10-14-20/h20-27H,3-19H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
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11 -46.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27026
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[(dimethylsulf...)
Show SMILES CN(C)S(=O)(=O)N(C)C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C
Show InChI InChI=1S/C35H61N7O7S/c1-10-20-36-31(45)29(43)24-18-16-14-12-11-13-15-17-19-25(32(46)42-21-23-27(35(23,5)6)28(42)30(44)37-24)38-33(47)39-26(34(2,3)4)22-41(9)50(48,49)40(7)8/h10,23-28H,1,11-22H2,2-9H3,(H,36,45)(H,37,44)(H2,38,39,47)/t23-,24-,25-,26+,27-,28-/m0/s1
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13n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27018
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
Show InChI InChI=1S/C37H60N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h16,19,21,24-27,29-30H,8-15,17-18,20,22-23H2,1-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27027
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(1,3-dioxo-2,3...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)c2ccccc2C1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C40H56N6O7/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53)/t26-,27-,28-,29+,30-,31-/m0/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27021
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-cyclopropyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(=O)C1CC1
Show InChI InChI=1S/C34H53N5O6/c1-6-18-35-31(43)29(41)23-14-12-10-8-7-9-11-13-15-24(37-33(45)38-26(20(2)3)28(40)21-16-17-21)32(44)39-19-22-25(34(22,4)5)27(39)30(42)36-23/h6,20-27H,1,7-19H2,2-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
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20n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27019
PNG
(N-(cyclopropylmethyl)-2-[(3S,13S,16S,17R,19S)-3-({...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC1CC1)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C38H60N6O7S2/c1-37(2,3)28(23-43(6)53(50,51)29-17-14-20-52-29)42-36(49)41-27-16-13-11-9-7-8-10-12-15-26(32(45)34(47)39-21-24-18-19-24)40-33(46)31-30-25(38(30,4)5)22-44(31)35(27)48/h14,17,20,24-28,30-31H,7-13,15-16,18-19,21-23H2,1-6H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26-,27-,28+,30-,31-/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27012
PNG
(ketoamide derived macrocyclic inhibitor, 36 | tert...)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C27H44N4O6/c1-26(2,3)37-25(36)30-18-14-12-10-8-6-7-9-11-13-17(21(32)22(28)33)29-23(34)20-19-16(27(19,4)5)15-31(20)24(18)35/h16-20H,6-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17-,18-,19-,20-/m0/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27007
PNG
(2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-{[(1-meth...)
Show SMILES CC1(C)[C@H]2CN3[C@@H]([C@@H]12)C(=O)N[C@@H](CCCCCCCCCC[C@H](NC(=O)NC1(C)CCCCC1)C3=O)C(=O)C(N)=O
Show InChI InChI=1S/C31H51N5O5/c1-30(2)20-19-36-24(23(20)30)27(39)33-21(25(37)26(32)38)15-11-8-6-4-5-7-9-12-16-22(28(36)40)34-29(41)35-31(3)17-13-10-14-18-31/h20-24H,4-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20-,21-,22-,23-,24-/m0/s1
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36 -43.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27011
PNG
(ketoamide derived macrocyclic inhibitor, 35 | tert...)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C26H42N4O6/c1-25(2,3)36-24(35)29-17-13-11-9-7-6-8-10-12-16(20(31)21(27)32)28-22(33)19-18-15(26(18,4)5)14-30(19)23(17)34/h15-19H,6-14H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t15-,16-,17-,18-,19-/m0/s1
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36 -43.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27008
PNG
(ketoamide derived macrocyclic inhibitor, 32 | tert...)
Show SMILES CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C
Show InChI InChI=1S/C34H57N5O7/c1-32(2,3)26(30(44)46-33(4,5)6)38-31(45)37-22-18-16-14-12-10-9-11-13-15-17-21(25(40)27(35)41)36-28(42)24-23-20(34(23,7)8)19-39(24)29(22)43/h20-24,26H,9-19H2,1-8H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21-,22-,23-,24-,26+/m0/s1
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37 -43.1n/an/an/an/an/a6.530



Schering-Plough Research Institute



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


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27006
PNG
(2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)am...)
Show SMILES CC(C)(C)NC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C28H47N5O5/c1-27(2,3)32-26(38)31-19-15-13-11-9-7-6-8-10-12-14-18(22(34)23(29)35)30-24(36)21-20-17(28(20,4)5)16-33(21)25(19)37/h17-21H,6-16H2,1-5H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17-,18-,19-,20-,21-/m0/s1
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59 -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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27005
PNG
(ketoamide derived macrocyclic inhibitor, 29 | tert...)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C28H46N4O6/c1-27(2,3)38-26(37)31-19-15-13-11-9-7-6-8-10-12-14-18(22(33)23(29)34)30-24(35)21-20-17(28(20,4)5)16-32(21)25(19)36/h17-21H,6-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18-,19-,20-,21-/m0/s1
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59 -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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27003
PNG
(ketoamide derived macrocyclic inhibitor, 27 | tert...)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1
Show InChI InChI=1S/C37H55N5O7/c1-36(2,3)49-35(48)41-27-20-16-11-9-7-6-8-10-15-19-26(40-32(45)30-29-25(37(29,4)5)23-42(30)34(27)47)31(44)33(46)39-22-28(43)38-21-24-17-13-12-14-18-24/h12-14,17-18,25-27,29-30H,6-11,15-16,19-23H2,1-5H3,(H,38,43)(H,39,46)(H,40,45)(H,41,48)/t25-,26-,27-,29-,30-/m0/s1
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PubMed
89 -40.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



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


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27010
PNG
(ketoamide derived macrocyclic inhibitor, 34 | tert...)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C25H40N4O6/c1-24(2,3)35-23(34)28-16-12-10-8-6-7-9-11-15(19(30)20(26)31)27-21(32)18-17-14(25(17,4)5)13-29(18)22(16)33/h14-18H,6-13H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)/t14-,15-,16-,17-,18-/m0/s1
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210 -38.8n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27009
PNG
(ketoamide derived inhibitor, 33 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCC=C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCCCC=C)C(=O)C(N)=O)C2(C)C
Show InChI InChI=1S/C30H48N4O6/c1-8-10-12-14-16-20(24(35)25(31)36)32-26(37)23-22-19(30(22,6)7)18-34(23)27(38)21(17-15-13-11-9-2)33-28(39)40-29(3,4)5/h8-9,19-23H,1-2,10-18H2,3-7H3,(H2,31,36)(H,32,37)(H,33,39)/t19-,20-,21-,22-,23-/m0/s1
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PubMed
250 -38.3n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27004
PNG
(ketoamide derived macrocyclic inhibitor, 28 | tert...)
Show SMILES CC(C)(C)NC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
Show InChI InChI=1S/C32H54N4O6/c1-30(2,3)35-27(39)25(37)21-17-15-13-11-9-10-12-14-16-18-22(34-29(41)42-31(4,5)6)28(40)36-19-20-23(32(20,7)8)24(36)26(38)33-21/h20-24H,9-19H2,1-8H3,(H,33,38)(H,34,41)(H,35,39)/t20-,21-,22-,23-,24-/m0/s1
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Article
PubMed
6.00E+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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%