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Compile Data Set for Download or QSAR

Found 47 hits Enz. Inhib. hit(s) with Target = 'Nonstructural protein NS3-4A'   
Target
(Institution)
LigandTarget
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
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50142916
PNG
((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023510
PNG
(CHEMBL3326826)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1)-c1nc(cs1)C(C)C
Show InChI InChI=1/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24-,30-,37-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023579
PNG
(CHEMBL3326830)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C
Show InChI InChI=1/C37H45ClN6O7S2/c1-21(2)26-20-52-32(40-26)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-19-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(23)27)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8-/t22-,23-,27-,37-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023508
PNG
(CHEMBL3326539)
Show SMILES COc1ccc2c(OC[C@H]3C[C@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-35(44)41-25(18-31(41)33(40)42)22-48-32-20-29(23-10-6-5-7-11-23)37-30-19-26(47-2)13-16-28(30)32/h5-8,10-13,16,19-20,24-25,27,31H,3-4,9,14-15,17-18,21-22H2,1-2H3,(H,38,44)(H,39,43)/b12-8-/t24-,25+,31+,36-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023578
PNG
(CHEMBL3326829)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
Show InChI InChI=1/C38H48N6O7S2/c1-22(2)28-21-52-33(40-28)27-18-31(26-12-13-30(50-6)23(3)32(26)39-27)51-20-25-17-29-34(45)43(5)16-10-8-7-9-11-24-19-38(24,41-36(47)44(25)29)35(46)42-53(48,49)37(4)14-15-37/h9,11-13,18,21-22,24-25,29H,7-8,10,14-17,19-20H2,1-6H3,(H,41,47)(H,42,46)/b11-9-/t24-,25-,29-,38-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023509
PNG
(CHEMBL3326540)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1F)-c1nc(cs1)C(C)C
Show InChI InChI=1/C37H45FN6O7S2/c1-21(2)26-20-52-32(40-26)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-19-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(23)27)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8-/t22-,23-,27-,37-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023507
PNG
(CHEMBL3326538)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-35(44)41-25(18-31(41)33(40)42)22-48-32-20-29(23-10-6-5-7-11-23)37-30-19-26(47-2)13-16-28(30)32/h5-8,10-13,16,19-20,24-25,27,31H,3-4,9,14-15,17-18,21-22H2,1-2H3,(H,38,44)(H,39,43)/b12-8-/t24-,25-,31-,36-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023581
PNG
(CHEMBL3326537)
Show SMILES COc1ccc2c(OC[C@H]3C[C@H]4N3C(=O)N(C)CCCC\C=C/[C@H]3C[C@@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-33(42)31-18-25(41(31)35(40)44)22-48-32-20-29(23-10-6-5-7-11-23)37-30-19-26(47-2)13-16-28(30)32/h5-8,10-13,16,19-20,24-25,27,31H,3-4,9,14-15,17-18,21-22H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t24-,25+,31+,36-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023576
PNG
(CHEMBL3326827)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
Show InChI InChI=1/C37H46N6O7S2/c1-21(2)28-20-51-33(39-28)27-17-31(26-13-14-30(49-5)22(3)32(26)38-27)50-19-24-16-29-34(44)42(4)15-9-7-6-8-10-23-18-37(23,40-36(46)43(24)29)35(45)41-52(47,48)25-11-12-25/h8,10,13-14,17,20-21,23-25,29H,6-7,9,11-12,15-16,18-19H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24-,29-,37-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023577
PNG
(CHEMBL3326828)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@]3(C[C@@H]3\C=C/CCCCN(C)C4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C
Show InChI InChI=1/C36H43ClN6O7S2/c1-20(2)26-19-51-32(39-26)25-16-29(24-12-13-28(49-4)30(37)31(24)38-25)50-18-22-15-27-33(44)42(3)14-8-6-5-7-9-21-17-36(21,40-35(46)43(22)27)34(45)41-52(47,48)23-10-11-23/h7,9,12-13,16,19-23,27H,5-6,8,10-11,14-15,17-18H2,1-4H3,(H,40,46)(H,41,45)/b9-7-/t21-,22-,27-,36-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50023580
PNG
(CHEMBL3326536)
Show SMILES COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N(C)CCCC\C=C/[C@H]3C[C@@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-33(42)31-18-25(41(31)35(40)44)22-48-32-20-29(23-10-6-5-7-11-23)37-30-19-26(47-2)13-16-28(30)32/h5-8,10-13,16,19-20,24-25,27,31H,3-4,9,14-15,17-18,21-22H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t24-,25-,31-,36-/s2
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IDENIX Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50326055
PNG
((1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopr...)
Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50142916
PNG
((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50336504
PNG
((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50336545
PNG
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b NS3/4A protease


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037468
PNG
(CHEMBL3125046)
Show SMILES COc1cc(Oc2ccc(cc2C=C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C44H52N6O9S/c1-10-12-18-25-60(55,56)50-39(51)31-21-16-17-22-32(31)45-40(52)36(48-41(53)37(43(3,4)5)49-42(54)59-44(6,7)8)30-23-24-33(28(11-2)26-30)58-35-27-34(57-9)46-38(47-35)29-19-14-13-15-20-29/h10-11,13-17,19-24,26-27,36-37H,1-2,12,18,25H2,3-9H3,(H,45,52)(H,48,53)(H,49,54)(H,50,51)/t36-,37+/s2
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037467
PNG
(CHEMBL3125047)
Show SMILES COc1cc(Oc2ccc(cc2C=C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C44H52N6O9S/c1-10-12-18-25-60(55,56)50-39(51)31-21-16-17-22-32(31)45-40(52)36(48-41(53)37(43(3,4)5)49-42(54)59-44(6,7)8)30-23-24-33(28(11-2)26-30)58-35-27-34(57-9)46-38(47-35)29-19-14-13-15-20-29/h10-11,13-17,19-24,26-27,36-37H,1-2,12,18,25H2,3-9H3,(H,45,52)(H,48,53)(H,49,54)(H,50,51)/t36-,37-/s2
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037503
PNG
(CHEMBL3356701)
Show SMILES CCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28?,30+/s2
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037501
PNG
(CHEMBL1170408)
Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C
Show InChI InChI=1/C47H59N5O9S/c1-11-14-18-26-62(57,58)52-42(53)35(19-12-2)49-43(54)40(50-44(55)41(46(4,5)6)51-45(56)61-47(7,8)9)32-22-25-38(30(13-3)27-32)60-39-29-36(31-20-16-15-17-21-31)48-37-28-33(59-10)23-24-34(37)39/h11,13,15-17,20-25,27-29,35,40-41H,1,3,12,14,18-19,26H2,2,4-10H3,(H,49,54)(H,50,55)(H,51,56)(H,52,53)/t35-,40-,41+/s2
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63n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037491
PNG
(CHEMBL3356708)
Show SMILES COc1cc(Oc2ccc(cc2)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C42H50N6O9S/c1-9-10-16-25-58(53,54)48-37(49)30-19-14-15-20-31(30)43-38(50)34(46-39(51)35(41(2,3)4)47-40(52)57-42(5,6)7)27-21-23-29(24-22-27)56-33-26-32(55-8)44-36(45-33)28-17-12-11-13-18-28/h9,11-15,17-24,26,34-35H,1,10,16,25H2,2-8H3,(H,43,50)(H,46,51)(H,47,52)(H,48,49)/t34-,35+/s2
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95n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037455
PNG
(CHEMBL3356716)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCCCCCCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C43H52N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h11-13,15-16,18-21,23-26,28,34,37H,5-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/t34-,37?/s2
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037494
PNG
(CHEMBL3356706)
Show SMILES CC(C)(C)[C@H](NC(=O)OCCC=C)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)c1ccc(Oc2cc(C=C)nc(n2)-c2ccccc2)cc1
Show InChI InChI=1/C43H48N6O8S/c1-7-10-17-27-58(54,55)49-39(50)33-20-15-16-21-34(33)45-40(51)36(47-41(52)37(43(4,5)6)48-42(53)56-26-11-8-2)29-22-24-32(25-23-29)57-35-28-31(9-3)44-38(46-35)30-18-13-12-14-19-30/h7-9,12-16,18-25,28,36-37H,1-3,10-11,17,26-27H2,4-6H3,(H,45,51)(H,47,52)(H,48,53)(H,49,50)/t36-,37+/s2
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037445
PNG
(CHEMBL3356717)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCCCCCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C42H50N6O9S/c1-42(2,3)57-41(52)44-33-21-13-8-6-5-7-9-16-26-58(53,54)48-38(49)31-19-14-15-20-32(31)43-40(51)36(47-39(33)50)28-22-24-30(25-23-28)56-35-27-34(55-4)45-37(46-35)29-17-11-10-12-18-29/h10-12,14-15,17-20,22-25,27,33,36H,5-9,13,16,21,26H2,1-4H3,(H,43,51)(H,44,52)(H,47,50)(H,48,49)/t33-,36?/s2
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
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160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3/4A protease A156T mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037495
PNG
(CHEMBL3125171)
Show SMILES COc1cc(Oc2ccc(cc2C=C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C38H41N5O8S/c1-7-9-15-22-52(47,48)43-35(44)28-18-13-14-19-29(28)39-36(45)33(42-37(46)51-38(3,4)5)27-20-21-30(25(8-2)23-27)50-32-24-31(49-6)40-34(41-32)26-16-11-10-12-17-26/h7-8,10-14,16-21,23-24,33H,1-2,9,15,22H2,3-6H3,(H,39,45)(H,42,46)(H,43,44)/t33-/s2
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190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037456
PNG
(CHEMBL3356715)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C42H48N6O9S/c1-42(2,3)57-41(52)44-33-21-13-8-6-5-7-9-16-26-58(53,54)48-38(49)31-19-14-15-20-32(31)43-40(51)36(47-39(33)50)28-22-24-30(25-23-28)56-35-27-34(55-4)45-37(46-35)29-17-11-10-12-18-29/h7,9-12,14-15,17-20,22-25,27,33,36H,5-6,8,13,16,21,26H2,1-4H3,(H,43,51)(H,44,52)(H,47,50)(H,48,49)/b9-7+/t33-,36?/s2
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037498
PNG
(CHEMBL3356703)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)c1ccc(Oc2cc(C=C)nc(n2)-c2ccccc2)cc1
Show InChI InChI=1/C37H39N5O7S/c1-6-8-14-23-50(46,47)42-34(43)29-17-12-13-18-30(29)39-35(44)32(41-36(45)49-37(3,4)5)25-19-21-28(22-20-25)48-31-24-27(7-2)38-33(40-31)26-15-10-9-11-16-26/h6-7,9-13,15-22,24,32H,1-2,8,14,23H2,3-5H3,(H,39,44)(H,41,45)(H,42,43)/t32-/s2
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3/4A protease R155K mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037493
PNG
(CHEMBL3356707)
Show SMILES COc1cc(Oc2ccc(cc2)[C@H](NC(=O)[C@H](CCCCCC=C)NC(=O)OC(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C45H54N6O9S/c1-7-9-11-12-16-24-36(47-44(55)60-45(3,4)5)42(53)50-39(43(54)46-35-23-18-17-22-34(35)41(52)51-61(56,57)29-19-10-8-2)31-25-27-33(28-26-31)59-38-30-37(58-6)48-40(49-38)32-20-14-13-15-21-32/h7-8,13-15,17-18,20-23,25-28,30,36,39H,1-2,9-12,16,19,24,29H2,3-6H3,(H,46,54)(H,47,55)(H,50,53)(H,51,52)/t36-,39-/s2
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230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037502
PNG
(CHEMBL1170421)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1cc(nc2cc(OC)ccc12)-c1ccccc1)C(=O)NS(=O)(=O)CCCC=C
Show InChI InChI=1/C42H57N5O9S/c1-10-12-16-22-57(52,53)46-37(48)31(17-11-2)44-38(49)34-24-29(26-47(34)39(50)36(41(3,4)5)45-40(51)56-42(6,7)8)55-35-25-32(27-18-14-13-15-19-27)43-33-23-28(54-9)20-21-30(33)35/h10,13-15,18-21,23,25,29,31,34,36H,1,11-12,16-17,22,24,26H2,2-9H3,(H,44,49)(H,45,51)(H,46,48)/t29-,31+,34+,36-/s2
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037499
PNG
(CHEMBL3356702)
Show SMILES COc1ccc2c(Oc3ccc(cc3)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccccc3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1/C48H49N5O9S/c1-47(2,3)42(52-46(57)62-48(4,5)6)45(56)51-41(44(55)50-37-21-15-14-20-36(37)43(54)53-63(58,59)34-18-12-9-13-19-34)31-22-24-32(25-23-31)61-40-29-38(30-16-10-8-11-17-30)49-39-28-33(60-7)26-27-35(39)40/h8-29,41-42H,1-7H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t41-,42+/s2
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310n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037496
PNG
(CHEMBL3356705)
Show SMILES COc1cc(Oc2ccc(cc2C=C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C37H39N5O8S/c1-7-9-21-51(46,47)42-34(43)27-17-13-14-18-28(27)38-35(44)32(41-36(45)50-37(3,4)5)26-19-20-29(24(8-2)22-26)49-31-23-30(48-6)39-33(40-31)25-15-11-10-12-16-25/h7-8,10-20,22-23,32H,1-2,9,21H2,3-6H3,(H,38,44)(H,41,45)(H,42,43)/t32-/s2
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370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037446
PNG
(CHEMBL3356718)
Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC\C=C\c2cc(Oc3ccc(cc3)[C@H](NC1=O)C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)nc(n2)-c1ccccc1
Show InChI InChI=1/C41H44N6O8S/c1-5-6-14-25-56(52,53)47-37(48)31-18-10-11-19-32(31)43-38(49)34-27-20-22-30(23-21-27)55-33-26-29(42-36(44-33)28-15-8-7-9-16-28)17-12-13-24-54-40(51)46-35(39(50)45-34)41(2,3)4/h5,7-12,15-23,26,34-35H,1,6,13-14,24-25H2,2-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,48)/b17-12+/t34-,35+/s2
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390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037466
PNG
(CHEMBL3356709)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OCCC=C)C(C)(C)C)c1ccc(Oc2cc(OC)nc(n2)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C
Show InChI InChI=1/C42H54N6O9S/c1-9-13-18-25-58(53,54)48-38(49)31(19-11-3)43-39(50)35(46-40(51)36(42(5,6)7)47-41(52)56-24-14-10-2)30-22-23-32(28(12-4)26-30)57-34-27-33(55-8)44-37(45-34)29-20-16-15-17-21-29/h9-10,12,15-17,20-23,26-27,31,35-36H,1-2,4,11,13-14,18-19,24-25H2,3,5-8H3,(H,43,50)(H,46,51)(H,47,52)(H,48,49)/t31-,35?,36+/s2
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530n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037466
PNG
(CHEMBL3356709)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OCCC=C)C(C)(C)C)c1ccc(Oc2cc(OC)nc(n2)-c2ccccc2)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C
Show InChI InChI=1/C42H54N6O9S/c1-9-13-18-25-58(53,54)48-38(49)31(19-11-3)43-39(50)35(46-40(51)36(42(5,6)7)47-41(52)56-24-14-10-2)30-22-23-32(28(12-4)26-30)57-34-27-33(55-8)44-37(45-34)29-20-16-15-17-21-29/h9-10,12,15-17,20-23,26-27,31,35-36H,1-2,4,11,13-14,18-19,24-25H2,3,5-8H3,(H,43,50)(H,46,51)(H,47,52)(H,48,49)/t31-,35?,36+/s2
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530n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3/4A protease D168V mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037497
PNG
(CHEMBL3356704)
Show SMILES COc1cc(Oc2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)CCCC=C)nc(n1)-c1ccccc1
Show InChI InChI=1/C36H39N5O8S/c1-6-7-13-22-50(45,46)41-33(42)27-16-11-12-17-28(27)37-34(43)31(40-35(44)49-36(2,3)4)24-18-20-26(21-19-24)48-30-23-29(47-5)38-32(39-30)25-14-9-8-10-15-25/h6,8-12,14-21,23,31H,1,7,13,22H2,2-5H3,(H,37,43)(H,40,44)(H,41,42)/t31-/s2
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037458
PNG
(CHEMBL3356713)
Show SMILES COc1cc(Oc2ccc3cc2\C=C\CCS(=O)(=O)NC(=O)c2ccccc2NC(=O)[C@H]3NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C41H46N6O9S/c1-40(2,3)34(46-39(51)56-41(4,5)6)38(50)45-33-27-20-21-30(55-32-24-31(54-7)43-35(44-32)25-15-9-8-10-16-25)26(23-27)17-13-14-22-57(52,53)47-36(48)28-18-11-12-19-29(28)42-37(33)49/h8-13,15-21,23-24,33-34H,14,22H2,1-7H3,(H,42,49)(H,45,50)(H,46,51)(H,47,48)/b17-13+/t33-,34+/s2
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630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037461
PNG
(CHEMBL3356711)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H]1c2ccc(Oc3cc(\C=C\CCCS(=O)(=O)NC(=O)c4ccccc4NC1=O)nc(n3)-c1ccccc1)cc2)C(C)(C)C
Show InChI InChI=1/C41H46N6O8S/c1-40(2,3)34(46-39(51)55-41(4,5)6)38(50)45-33-26-20-22-29(23-21-26)54-32-25-28(42-35(44-32)27-15-9-7-10-16-27)17-11-8-14-24-56(52,53)47-36(48)30-18-12-13-19-31(30)43-37(33)49/h7,9-13,15-23,25,33-34H,8,14,24H2,1-6H3,(H,43,49)(H,45,50)(H,46,51)(H,47,48)/b17-11+/t33-,34+/s2
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660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037500
PNG
(CHEMBL259478)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccccc3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C45H49N5O9S/c1-44(2,3)39(48-43(54)59-45(4,5)6)42(53)50-27-30(58-38-26-35(28-16-10-8-11-17-28)46-36-24-29(57-7)22-23-32(36)38)25-37(50)41(52)47-34-21-15-14-20-33(34)40(51)49-60(55,56)31-18-12-9-13-19-31/h8-24,26,30,37,39H,25,27H2,1-7H3,(H,47,52)(H,48,54)(H,49,51)/t30-,37+,39-/m1/s1
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830n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037460
PNG
(CHEMBL3356712)
Show SMILES COc1cc(Oc2ccc3cc2\C=C\CCS(=O)(=O)NC(=O)c2ccccc2NC(=O)[C@H]3NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1
Show InChI InChI=1/C35H35N5O8S/c1-35(2,3)48-34(43)39-30-24-17-18-27(47-29-21-28(46-4)37-31(38-29)22-12-6-5-7-13-22)23(20-24)14-10-11-19-49(44,45)40-32(41)25-15-8-9-16-26(25)36-33(30)42/h5-10,12-18,20-21,30H,11,19H2,1-4H3,(H,36,42)(H,39,43)(H,40,41)/b14-10+/t30-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037449
PNG
(CHEMBL3356719)
Show SMILES CCC[C@H](NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)OCC\C=C\c2cc(Oc3ccc1cc3)nc(n2)-c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)CCCC=C
Show InChI InChI=1/C39H48N6O8S/c1-6-8-14-24-54(50,51)45-35(46)30(15-7-2)41-36(47)32-26-19-21-29(22-20-26)53-31-25-28(40-34(42-31)27-16-10-9-11-17-27)18-12-13-23-52-38(49)44-33(37(48)43-32)39(3,4)5/h6,9-12,16-22,25,30,32-33H,1,7-8,13-15,23-24H2,2-5H3,(H,41,47)(H,43,48)(H,44,49)(H,45,46)/b18-12+/t30-,32-,33+/s2
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1.57E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037465
PNG
(CHEMBL3356710)
Show SMILES CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c2ccc(Oc3cc(\C=C\CCCS(=O)(=O)NC1=O)nc(n3)-c1ccccc1)cc2
Show InChI InChI=1/C39H50N6O8S/c1-8-15-29-34(46)45-54(50,51)23-14-10-13-18-27-24-30(42-33(40-27)26-16-11-9-12-17-26)52-28-21-19-25(20-22-28)31(35(47)41-29)43-36(48)32(38(2,3)4)44-37(49)53-39(5,6)7/h9,11-13,16-22,24,29,31-32H,8,10,14-15,23H2,1-7H3,(H,41,47)(H,43,48)(H,44,49)(H,45,46)/b18-13+/t29-,31-,32+/s2
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair