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Compile Data Set for Download or QSAR

Found 2634 hits Enz. Inhib. hit(s) with Target = 'NS5B'   
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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM103840
PNG
(Asu-mcP1P3)
Show SMILES COc1cnc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](CCCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)NC(=O)OC(C)(C)C)c2cc(Cl)ccc12
Show InChI InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,23-,27+,28+,36-/m1/s1
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Article
PubMed
n/an/a 0.230n/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...


Citation and Details
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM103839
PNG
(Danoprevir)
Show SMILES CC(C)(C)OC(=O)NC1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1Cc2cccc(F)c2C1)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27?,28+,35-/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...


Citation and Details
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM103841
PNG
(5172-mcP1P3)
Show SMILES CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC\C=C/[C@@H]1C[C@]1(NC2=O)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t22-,24-,28+,30+,37-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...


Citation and Details
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM103838
PNG
(MK-5172)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4CC(C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)C(C)(C)C
Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24?,29+,30-,31-,38-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...


Citation and Details
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM196124
PNG
(US9206232, 125)
Show SMILES CC(C)N1CCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C1(C)CCOCC1
Show InChI InChI=1/C46H73N7O8S/c1-7-32-27-46(32,41(58)50-62(59,60)51-22-11-12-23-51)49-38(55)34-28-45(42(4,5)44(45)18-14-19-44)29-53(34)40(57)36(43(6)20-25-61-26-21-43)48-39(56)35(31-15-9-8-10-16-31)47-37(54)33-17-13-24-52(33)30(2)3/h7,30-36H,1,8-29H2,2-6H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t32-,33+,34+,35+,36-,45-,46-/s2
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US Patent
n/an/a<0.300n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50186156
PNG
(CHEMBL379613 | N-{3-[1-(cyclobutylamino)-4-hydroxy...)
Show SMILES NS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2ccccc2n(NC2CCC2)c1=O
Show InChI InChI=1S/C20H20N6O6S2/c21-34(31,32)24-12-8-9-14-16(10-12)33(29,30)25-19(22-14)17-18(27)13-6-1-2-7-15(13)26(20(17)28)23-11-4-3-5-11/h1-2,6-11,23-24,27H,3-5H2,(H,22,25)(H2,21,31,32)
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Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B RNA polymerase


Citation and Details
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110396
PNG
(US8613914, 170 | US9206232, 170)
Show SMILES CCN(C)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C44H73N7O7S/c1-11-30-25-44(30,39(56)48-59(57,58)49(10)12-2)47-36(53)32-26-43(41(8,9)42(43)22-18-23-42)27-51(32)38(55)34(40(5,6)7)46-37(54)33(29-19-14-13-15-20-29)45-35(52)31-21-16-17-24-50(31)28(3)4/h11,28-34H,1,12-27H2,2-10H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t30-,31+,32+,33?,34-,43-,44-/m1/s1
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US Patent
n/an/a 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208106
PNG
(US9265773, 49)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2OCn3c(cc4cccnc34)-c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H25FN4O5S/c1-34-32(38)29-24-15-22(19-8-11-27-23(13-19)26-14-20-5-4-12-35-31(20)37(26)17-41-27)25(36(2)43(3,39)40)16-28(24)42-30(29)18-6-9-21(33)10-7-18/h4-16H,17H2,1-3H3,(H,34,38)
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US Patent
n/an/a 0.600n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208264
PNG
(US9265773, 209)
Show SMILES COC(=O)C(=O)N(C)C(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H26F2N4O8S/c1-39(34(43)35(44)47-3)33(42)30-22-14-21(26(40(2)50(4,45)46)16-29(22)49-32(30)18-8-10-19(36)11-9-18)24-12-13-28-31(38-24)27-15-20-23(37)6-5-7-25(20)41(27)17-48-28/h5-16H,17H2,1-4H3
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n/an/a 0.600n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110400
PNG
(US8613914, 174 | US9206232, 174)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C45H75N7O7S/c1-11-31-26-45(31,40(57)49-60(58,59)50(12-2)13-3)48-37(54)33-27-44(42(9,10)43(44)23-19-24-43)28-52(33)39(56)35(41(6,7)8)47-38(55)34(30-20-15-14-16-21-30)46-36(53)32-22-17-18-25-51(32)29(4)5/h11,29-35H,1,12-28H2,2-10H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t31-,32+,33+,34?,35-,44-,45-/m1/s1
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US Patent
n/an/a 0.600n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110393
PNG
(US8613914, 167 | US9206232, 167)
Show SMILES CCN(C)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C40H60N8O7S/c1-9-26-21-40(26,35(53)46-56(54,55)47(8)10-2)45-32(50)28-22-39(37(6,7)38(39)17-14-18-38)24-48(28)34(52)30(36(3,4)5)44-33(51)29(25-15-12-11-13-16-25)43-31(49)27-23-41-19-20-42-27/h9,19-20,23,25-26,28-30H,1,10-18,21-22,24H2,2-8H3,(H,43,49)(H,44,51)(H,45,50)(H,46,53)/t26-,28+,29?,30-,39-,40-/m1/s1
PDB
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US Patent
n/an/a 0.600n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208061
PNG
(US9265773, 4)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ncc2OCn3c(cc4ccccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H24FN5O5S/c1-33-31(38)27-21-13-20(23(36(2)43(3,39)40)14-25(21)42-29(27)17-8-10-19(32)11-9-17)30-34-15-26-28(35-30)24-12-18-6-4-5-7-22(18)37(24)16-41-26/h4-15H,16H2,1-3H3,(H,33,38)
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US Patent
n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110388
PNG
(US8613914, 162 | US9206232, 162)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N(C)C)C(C)(C)C21CCC1)C(C)(C)C
Show InChI InChI=1S/C43H71N7O7S/c1-11-29-24-43(29,38(55)47-58(56,57)48(9)10)46-35(52)31-25-42(40(7,8)41(42)21-17-22-41)26-50(31)37(54)33(39(4,5)6)45-36(53)32(28-18-13-12-14-19-28)44-34(51)30-20-15-16-23-49(30)27(2)3/h11,27-33H,1,12-26H2,2-10H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t29-,30+,31+,32+,33-,42-,43-/m1/s1
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US Patent
n/an/a 0.800n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208080
PNG
(US9265773, 23)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cc2-c3cc4c(cccc4n3COc2cn1)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C33H24FN5O5S/c1-36-33(40)31-24-11-22(27(38(2)45(3,41)42)14-29(24)44-32(31)18-7-9-20(34)10-8-18)25-12-23-28-13-21-19(15-35)5-4-6-26(21)39(28)17-43-30(23)16-37-25/h4-14,16H,17H2,1-3H3,(H,36,40)
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n/an/a 0.900n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208090
PNG
(US9265773, 33)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cnc2OCn3c(cc4c(cccc34)C#N)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H23FN6O5S/c1-35-31(40)28-22-11-21(25(38(2)45(3,41)42)13-27(22)44-30(28)17-7-9-19(33)10-8-17)23-15-36-32-29(37-23)26-12-20-18(14-34)5-4-6-24(20)39(26)16-43-32/h4-13,15H,16H2,1-3H3,(H,35,40)
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US Patent
n/an/a 0.900n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110273
PNG
(US8613914, 41 | US9206232, 41)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](C1CCOCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1
Show InChI InChI=1S/C46H73N7O8S/c1-6-33-27-46(33,42(58)50-62(59,60)51-22-12-13-23-51)49-39(55)35-28-45(43(4,5)44(45)20-14-21-44)29-53(35)41(57)37(32-18-25-61-26-19-32)48-40(56)36(31-15-8-7-9-16-31)47-38(54)34-17-10-11-24-52(34)30(2)3/h6,30-37H,1,7-29H2,2-5H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t33-,34+,35+,36+,37+,45-,46-/m1/s1
PDB
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM196120
PNG
(US9206232, 77)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1/C44H73N7O7S/c1-10-30-26-44(30,39(56)48-59(57,58)50(12-3)13-4)47-36(53)32-27-43(41(8,9)42(43)23-19-24-42)28-51(32)38(55)34(40(5,6)7)46-37(54)33(29-20-15-14-16-21-29)45-35(52)31-22-17-18-25-49(31)11-2/h10,29-34H,1,11-28H2,2-9H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t30-,31+,32+,33?,34-,43-,44-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110280
PNG
(US8613914, 48 | US9206232, 48)
Show SMILES CN1CCCC[C@@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C(C)(C)C
Show InChI InChI=1S/C43H69N7O7S/c1-8-29-25-43(29,38(55)47-58(56,57)49-23-14-15-24-49)46-35(52)31-26-42(40(5,6)41(42)20-16-21-41)27-50(31)37(54)33(39(2,3)4)45-36(53)32(28-17-10-9-11-18-28)44-34(51)30-19-12-13-22-48(30)7/h8,28-33H,1,9-27H2,2-7H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t29-,30-,31+,32+,33-,42-,43-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110388
PNG
(US8613914, 162 | US9206232, 162)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N(C)C)C(C)(C)C21CCC1)C(C)(C)C
Show InChI InChI=1S/C43H71N7O7S/c1-11-29-24-43(29,38(55)47-58(56,57)48(9)10)46-35(52)31-25-42(40(7,8)41(42)21-17-22-41)26-50(31)37(54)33(39(4,5)6)45-36(53)32(28-18-13-12-14-19-28)44-34(51)30-20-15-16-23-49(30)27(2)3/h11,27-33H,1,12-26H2,2-10H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t29-,30+,31+,32+,33-,42-,43-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM204715
PNG
(US9243002, 55)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2C(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1/C33H26F2N4O5S/c1-36-33(41)30-22-13-21(26(38(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)24-12-11-19-28(16-40)39-25-6-4-5-23(35)20(25)14-27(39)31(19)37-24/h4-15,28,40H,16H2,1-3H3,(H,36,41)
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n/an/a 0.971n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...


US Patent US9243002 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110397
PNG
(US8613914, 171 | US9206232, 171)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)NC(C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N(C)CCCl)C(C)(C)C21CCC1)C(C)(C)C
Show InChI InChI=1S/C44H72ClN7O7S/c1-10-30-25-44(30,39(57)49-60(58,59)50(9)24-22-45)48-36(54)32-26-43(41(7,8)42(43)20-16-21-42)27-52(32)38(56)34(40(4,5)6)47-37(55)33(29-17-12-11-13-18-29)46-35(53)31-19-14-15-23-51(31)28(2)3/h10,28-34H,1,11-27H2,2-9H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t30-,31+,32+,33?,34-,43-,44-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110277
PNG
(US8613914, 45 | US9206232, 45)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CC[C@@H](F)C1)C(C)(C)[C@]21CCC1)C(C)(C)C
Show InChI InChI=1S/C45H72FN7O7S/c1-9-30-24-45(30,40(58)50-61(59,60)51-23-19-31(46)26-51)49-37(55)33-25-44(42(7,8)43(44)20-15-21-43)27-53(33)39(57)35(41(4,5)6)48-38(56)34(29-16-11-10-12-17-29)47-36(54)32-18-13-14-22-52(32)28(2)3/h9,28-35H,1,10-27H2,2-8H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t30-,31-,32+,33+,34+,35-,44-,45-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208087
PNG
(US9265773, 30)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ncc2OCn3c(cc4c(F)c(F)ccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H22F3N5O5S/c1-35-31(40)26-19-10-18(22(38(2)45(3,41)42)12-24(19)44-29(26)15-4-6-16(32)7-5-15)30-36-13-25-28(37-30)23-11-17-21(39(23)14-43-25)9-8-20(33)27(17)34/h4-13H,14H2,1-3H3,(H,35,40)
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110264
PNG
(US8613914, 32 | US9206232, 32)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C1CCCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1
Show InChI InChI=1S/C47H75N7O7S/c1-7-32-28-47(32,42(59)51-62(60,61)52-25-15-16-26-52)50-39(56)35-29-46(44(5,6)45(46)23-17-24-45)30-54(35)41(58)37(43(2,3)4)49-40(57)36(31-18-9-8-10-19-31)48-38(55)34-22-13-14-27-53(34)33-20-11-12-21-33/h7,31-37H,1,8-30H2,2-6H3,(H,48,55)(H,49,57)(H,50,56)(H,51,59)/t32-,34+,35+,36+,37-,46-,47-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110383
PNG
(US8613914, 157 | US9206232, 157)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1(C)CCOCC1)C1(C)CCCCC1)C(C)(C)C21CCC1
Show InChI InChI=1S/C46H75N7O8S/c1-9-31-28-46(31,40(58)50-62(59,60)52(11-3)12-4)49-37(55)33-29-45(41(5,6)44(45)21-17-22-44)30-53(33)39(57)35(42(7)19-14-13-15-20-42)48-38(56)34(43(8)23-26-61-27-24-43)47-36(54)32-18-16-25-51(32)10-2/h9,31-35H,1,10-30H2,2-8H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t31-,32+,33+,34-,35-,45-,46-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110294
PNG
(US8613914, 62 | US9206232, 62)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C44H73N7O7S/c1-11-30-25-44(30,39(56)48-59(57,58)49(12-2)13-3)47-36(53)32-26-43(41(9,10)42(43)22-18-23-42)27-51(32)38(55)34(40(6,7)8)46-37(54)33(29-19-15-14-16-20-29)45-35(52)31-21-17-24-50(31)28(4)5/h11,28-34H,1,12-27H2,2-10H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t30-,31+,32+,33+,34-,43-,44-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208082
PNG
(US9265773, 25)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cnc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H23F2N5O5S/c1-34-30(39)27-20-11-19(24(37(2)44(3,40)41)13-26(20)43-29(27)16-7-9-17(32)10-8-16)22-14-35-31-28(36-22)25-12-18-21(33)5-4-6-23(18)38(25)15-42-31/h4-14H,15H2,1-3H3,(H,34,39)
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208062
PNG
(US9265773, 5)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ncc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H23F2N5O5S/c1-34-31(39)27-20-11-19(23(37(2)44(3,40)41)13-25(20)43-29(27)16-7-9-17(32)10-8-16)30-35-14-26-28(36-30)24-12-18-21(33)5-4-6-22(18)38(24)15-42-26/h4-14H,15H2,1-3H3,(H,34,39)
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208146
PNG
(US9265773, 89 | US9265773, 90)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cc2-c3cc4c(F)cccc4n3C(CO)Oc2cn1)-c1ccc(F)cc1
Show InChI InChI=1/C33H26F2N4O6S/c1-36-33(41)31-22-11-20(26(38(2)46(3,42)43)14-28(22)45-32(31)17-7-9-18(34)10-8-17)24-12-21-27-13-19-23(35)5-4-6-25(19)39(27)30(16-40)44-29(21)15-37-24/h4-15,30,40H,16H2,1-3H3,(H,36,41)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208218
PNG
(US9265773, 163)
Show SMILES CNC(=O)c1c(oc2cc(N)c(cc12)-c1ccc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H20F2N4O3/c1-34-30(37)27-19-11-18(21(33)13-26(19)39-29(27)15-5-7-16(31)8-6-15)22-9-10-25-28(35-22)24-12-17-20(32)3-2-4-23(17)36(24)14-38-25/h2-13H,14,33H2,1H3,(H,34,37)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208066
PNG
(US9265773, 9)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ncc2OC(C)n3c(cc4ccccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1/C32H26FN5O5S/c1-17-38-23-8-6-5-7-19(23)13-25(38)29-27(42-17)16-35-31(36-29)21-14-22-26(15-24(21)37(3)44(4,40)41)43-30(28(22)32(39)34-2)18-9-11-20(33)12-10-18/h5-17H,1-4H3,(H,34,39)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110378
PNG
(US8613914, 152 | US9206232, 152)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1(C)CCCCC1)C1(C)CCOCC1)C(C)(C)C21CCC1
Show InChI InChI=1S/C48H79N7O8S/c1-10-33-29-48(33,42(60)52-64(61,62)53(11-2)12-3)51-39(57)35-30-47(43(6,7)46(47)22-18-23-46)31-55(35)41(59)37(45(9)24-27-63-28-25-45)50-40(58)36(44(8)20-15-13-16-21-44)49-38(56)34-19-14-17-26-54(34)32(4)5/h10,32-37H,1,11-31H2,2-9H3,(H,49,56)(H,50,58)(H,51,57)(H,52,60)/t33-,34+,35+,36-,37-,47-,48-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208083
PNG
(US9265773, 26)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ncc2OCn3c(cc4c(cccc34)C#N)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H23FN6O5S/c1-35-32(40)28-22-11-21(24(38(2)45(3,41)42)13-26(22)44-30(28)17-7-9-19(33)10-8-17)31-36-15-27-29(37-31)25-12-20-18(14-34)5-4-6-23(20)39(25)16-43-27/h4-13,15H,16H2,1-3H3,(H,35,40)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM204706
PNG
(US9243002, 50 | US9243002, 51)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1/C34H27F3N4O5S/c1-38-34(43)31-23-13-22(28(40(2)47(3,44)45)15-30(23)46-33(31)20-9-8-18(35)12-25(20)37)26-10-7-17-11-19(16-42)41-27-6-4-5-24(36)21(27)14-29(41)32(17)39-26/h4-10,12-15,19,42H,11,16H2,1-3H3,(H,38,43)
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n/an/a 1.15n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...


US Patent US9243002 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208204
PNG
(US9265773, 149)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ncc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1S/C31H22F3N5O5S/c1-35-31(40)27-19-10-18(23(38(2)45(3,41)42)12-25(19)44-29(27)16-8-7-15(32)9-21(16)34)30-36-13-26-28(37-30)24-11-17-20(33)5-4-6-22(17)39(24)14-43-26/h4-13H,14H2,1-3H3,(H,35,40)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110295
PNG
(US8613914, 63 | US9206232, 63)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C43H71N7O7S/c1-10-29-25-43(29,38(55)47-58(56,57)49(12-3)13-4)46-35(52)31-26-42(40(8,9)41(42)22-18-23-41)27-50(31)37(54)33(39(5,6)7)45-36(53)32(28-19-15-14-16-20-28)44-34(51)30-21-17-24-48(30)11-2/h10,28-33H,1,11-27H2,2-9H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t29-,30+,31+,32+,33-,42-,43-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208104
PNG
(US9265773, 47)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2OCn3c(cc4c(nccc34)C#N)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H23FN6O5S/c1-35-32(40)29-21-12-19(25(38(2)45(3,41)42)14-28(21)44-31(29)17-4-6-18(33)7-5-17)22-8-9-27-30(37-22)26-13-20-23(15-34)36-11-10-24(20)39(26)16-43-27/h4-14H,16H2,1-3H3,(H,35,40)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208248
PNG
(US9265773, 193)
Show SMILES CNC(=O)c1c(oc2cc(N(CCF)S(C)(=O)=O)c(cc12)-c1ncc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H24F3N5O5S/c1-36-32(41)28-21-12-20(31-37-15-27-29(38-31)25-13-19-22(35)4-3-5-23(19)39(25)16-44-27)24(40(11-10-33)46(2,42)43)14-26(21)45-30(28)17-6-8-18(34)9-7-17/h3-9,12-15H,10-11,16H2,1-2H3,(H,36,41)
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n/an/a 1.30n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110382
PNG
(US8613914, 156 | US9206232, 156)
Show SMILES CCN(CCF)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)[C@]21CCC1
Show InChI InChI=1S/C45H74FN7O7S/c1-10-31-26-45(31,40(58)50-61(59,60)51(11-2)25-23-46)49-37(55)33-27-44(42(8,9)43(44)21-17-22-43)28-53(33)39(57)35(41(5,6)7)48-38(56)34(30-18-13-12-14-19-30)47-36(54)32-20-15-16-24-52(32)29(3)4/h10,29-35H,1,11-28H2,2-9H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t31-,32+,33+,34+,35-,44-,45-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208162
PNG
(US9265773, 105 | US9265773, 106)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2OC(C(N)=O)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1/C33H25F2N5O6S/c1-37-32(42)28-20-13-19(24(39(2)47(3,43)44)15-27(20)45-30(28)16-7-9-17(34)10-8-16)22-11-12-26-29(38-22)25-14-18-21(35)5-4-6-23(18)40(25)33(46-26)31(36)41/h4-15,33H,1-3H3,(H2,36,41)(H,37,42)
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n/an/a 1.40n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50162106
PNG
(1-Cyclohexyl-2-(2-fluoro-4-hydroxy-phenyl)-1H-benz...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(O)cc1F
Show InChI InChI=1S/C20H19FN2O3/c21-16-11-14(24)7-8-15(16)19-22-17-10-12(20(25)26)6-9-18(17)23(19)13-4-2-1-3-5-13/h6-11,13,24H,1-5H2,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM (Merck Research Laboratories Rome)

Curated by ChEMBL


Assay Description
Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus


Citation and Details
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208091
PNG
(US9265773, 34)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cnc2OCn3c(cc4c(F)cccc34)-c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H24F2N4O5S/c1-35-31(39)29-23-12-20(26(37(2)44(3,40)41)14-28(23)43-30(29)17-7-9-19(33)10-8-17)18-11-22-27-13-21-24(34)5-4-6-25(21)38(27)16-42-32(22)36-15-18/h4-15H,16H2,1-3H3,(H,35,39)
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n/an/a 1.40n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110360
PNG
(US8613914, 128 | US9206232, 128)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C1(C)CCOCC1)C(C)(C)C
Show InChI InChI=1S/C45H73N7O8S/c1-10-30-26-45(30,39(57)49-61(58,59)50-21-13-14-22-50)48-36(54)32-27-44(41(7,8)43(44)17-15-18-43)28-52(32)38(56)34(42(9)19-24-60-25-20-42)47-37(55)33(40(4,5)6)46-35(53)31-16-11-12-23-51(31)29(2)3/h10,29-34H,1,11-28H2,2-9H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t30-,31+,32+,33-,34-,44-,45-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110354
PNG
(US8613914, 122 | US9206232, 122)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C42H71N7O7S/c1-13-28-23-42(28,37(54)46-57(55,56)47(14-2)15-3)45-34(51)30-24-41(39(11,12)40(41)20-18-21-40)25-49(30)36(53)32(38(8,9)10)44-35(52)31(26(4)5)43-33(50)29-19-16-17-22-48(29)27(6)7/h13,26-32H,1,14-25H2,2-12H3,(H,43,50)(H,44,52)(H,45,51)(H,46,54)/t28-,29+,30+,31+,32-,41-,42-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110344
PNG
(US8613914, 112 | US9206232, 112)
Show SMILES CCCN(C)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C45H75N7O7S/c1-11-24-50(10)60(58,59)49-40(57)45(26-31(45)12-2)48-37(54)33-27-44(42(8,9)43(44)22-18-23-43)28-52(33)39(56)35(41(5,6)7)47-38(55)34(30-19-14-13-15-20-30)46-36(53)32-21-16-17-25-51(32)29(3)4/h12,29-35H,2,11,13-28H2,1,3-10H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t31-,32+,33+,34+,35-,44-,45-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110287
PNG
(US8613914, 55 | US9206232, 55)
Show SMILES CON(C)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C43H71N7O8S/c1-11-29-24-43(29,38(55)47-59(56,57)48(9)58-10)46-35(52)31-25-42(40(7,8)41(42)21-17-22-41)26-50(31)37(54)33(39(4,5)6)45-36(53)32(28-18-13-12-14-19-28)44-34(51)30-20-15-16-23-49(30)27(2)3/h11,27-33H,1,12-26H2,2-10H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t29-,30+,31+,32+,33-,42-,43-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM204785
PNG
(US9243002, 83 | US9243002, 86)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2ccn3c4cccc(C#N)c4cc3c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H24FN5O4S/c1-37-34(41)31-25-15-24(28(39(2)45(3,42)43)17-30(25)44-33(31)20-7-10-22(35)11-8-20)26-12-9-19-13-14-40-27-6-4-5-21(18-36)23(27)16-29(40)32(19)38-26/h4-17H,1-3H3,(H,37,41)
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n/an/a 1.49n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...


US Patent US9243002 (2016)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110326
PNG
(US8613914, 94 | US9206232, 94)
Show SMILES CCN(C)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1
Show InChI InChI=1S/C43H71N7O7S/c1-10-29-25-43(29,38(55)47-58(56,57)48(9)11-2)46-35(52)31-26-42(40(7,8)41(42)22-18-23-41)27-50(31)37(54)33(39(4,5)6)45-36(53)32(28-19-14-13-15-20-28)44-34(51)30-21-16-17-24-49(30)12-3/h10,28-33H,1,11-27H2,2-9H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t29-,30+,31+,32+,33-,42-,43-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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PC sid
UniChem

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US Patent
n/an/a 1.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM110395
PNG
(US8613914, 169 | US9206232, 169)
Show SMILES CC(C)N1CCCC[C@H]1C(=O)NC(C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)NC(C)(C)C)C(C)(C)C21CCC1)C(C)(C)C
Show InChI InChI=1S/C45H75N7O7S/c1-12-30-25-45(30,39(57)49-60(58,59)50-41(7,8)9)48-36(54)32-26-44(42(10,11)43(44)22-18-23-43)27-52(32)38(56)34(40(4,5)6)47-37(55)33(29-19-14-13-15-20-29)46-35(53)31-21-16-17-24-51(31)28(2)3/h12,28-34,50H,1,13-27H2,2-11H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t30-,31+,32+,33?,34-,44-,45-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 1.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length ...


US Patent US9206232 (2015)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM208164
PNG
(US9265773, 107 | US9265773, 108)
Show SMILES CCNC(=O)C1Oc2ccc(nc2-c2cc3c(F)cccc3n12)-c1cc2c(C(=O)NC)c(oc2cc1N(C)S(C)(=O)=O)-c1ccc(F)cc1
Show InChI InChI=1/C35H29F2N5O6S/c1-5-39-34(44)35-42-25-8-6-7-23(37)20(25)16-27(42)31-28(48-35)14-13-24(40-31)21-15-22-29(17-26(21)41(3)49(4,45)46)47-32(30(22)33(43)38-2)18-9-11-19(36)12-10-18/h6-17,35H,5H2,1-4H3,(H,38,43)(H,39,44)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD Italia S.R.L.

US Patent


Assay Description
Measurement of inhibition by compounds was performed using the HCV replicon system. Several different replicons encoding different HCV genotypes or m...


US Patent US9265773 (2016)

More data for this
Ligand-Target Pair
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