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Compile Data Set for Download or QSAR

Found 2107 hits Enz. Inhib. hit(s) with Target = 'NS3/4A protease'   
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
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229576
PNG
(US9334279, 1052)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cscn1
Show InChI InChI=1S/C48H59F3N6O10S2/c1-28(2)65-33-13-11-31(12-14-33)36-20-34(21-37(53-36)38-25-68-27-52-38)66-35-22-39-41(58)55-47(43(60)56-69(62,63)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)57(39)24-35)54-44(61)67-46(48(49,50)51)15-8-18-64-26-46/h7,10-14,20-21,25,27-30,32,35,39-40H,6,8-9,15-19,22-24,26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t29-,30-,32?,35-,39+,40+,46?,47-/m1/s1
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n/an/an/an/a 0.300n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229588
PNG
(US9334279, 1064)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ccc(cn1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C37H47F3N6O8S2/c1-21-8-6-7-9-24-18-36(24,32(49)45-56(51,52)35(5)12-13-35)44-29(47)26-17-25(53-27-11-10-23(19-42-27)30-41-14-15-55-30)20-46(26)31(48)28(22(2)16-21)43-33(50)54-34(3,4)37(38,39)40/h7,9-11,14-15,19,21-22,24-26,28H,6,8,12-13,16-18,20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b9-7-/t21-,22-,24?,25-,26+,28+,36-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229560
PNG
(US9334279, 1036)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1cscn1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C48H59F3N6O11S2/c1-6-39-40(54-44(61)68-46(48(49,50)51)16-9-19-64-26-46)42(59)57-24-34(67-33-20-35(53-36(21-33)37-25-69-27-52-37)30-12-14-32(15-13-30)65-28(2)3)22-38(57)41(58)55-47(23-31(47)11-8-7-10-29(4)66-39)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,20-21,25,27-29,31,34,38-40H,6-7,9-10,16-19,22-24,26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b11-8-/t29-,31?,34-,38+,39+,40+,46?,47-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229575
PNG
(US9334279, 1051)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C50H61F3N6O10S/c1-30(2)67-35-16-14-33(15-17-35)39-24-36(25-40(55-39)38-13-8-9-21-54-38)68-37-26-41-43(60)57-49(45(62)58-70(64,65)47(5)19-20-47)27-34(49)12-7-6-11-31(3)23-32(4)42(44(61)59(41)28-37)56-46(63)69-48(50(51,52)53)18-10-22-66-29-48/h7-9,12-17,21,24-25,30-32,34,37,41-42H,6,10-11,18-20,22-23,26-29H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b12-7-/t31-,32-,34?,37-,41+,42+,48?,49-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229591
PNG
(US9334279, 1067)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1nccc(Cl)c1C(F)(F)F)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C35H44ClF6N5O8S/c1-18-8-6-7-9-20-16-33(20,29(50)46-56(52,53)32(5)11-12-32)45-26(48)23-15-21(54-27-24(34(37,38)39)22(36)10-13-43-27)17-47(23)28(49)25(19(2)14-18)44-30(51)55-31(3,4)35(40,41)42/h7,9-10,13,18-21,23,25H,6,8,11-12,14-17H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t18-,19-,20?,21-,23+,25+,33-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229574
PNG
(US9334279, 1050)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1cccnc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C42H50F3N7O8S2/c1-24-9-6-7-11-27-21-41(27,37(55)51-62(57,58)40(5)12-13-40)50-34(53)32-20-29(23-52(32)36(54)33(25(2)17-24)49-38(56)60-39(3,4)42(43,44)45)59-28-18-30(26-10-8-14-46-22-26)48-31(19-28)35-47-15-16-61-35/h7-8,10-11,14-16,18-19,22,24-25,27,29,32-33H,6,9,12-13,17,20-21,23H2,1-5H3,(H,49,56)(H,50,53)(H,51,55)/b11-7-/t24-,25-,27?,29-,32+,33+,41-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229593
PNG
(US9334279, 1069)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ncccc1Cl)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C34H45ClF3N5O8S/c1-19-9-6-7-10-21-17-33(21,29(46)42-52(48,49)32(5)12-13-32)41-26(44)24-16-22(50-27-23(35)11-8-14-39-27)18-43(24)28(45)25(20(2)15-19)40-30(47)51-31(3,4)34(36,37)38/h7-8,10-11,14,19-22,24-25H,6,9,12-13,15-18H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b10-7-/t19-,20-,21?,22-,24+,25+,33-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229561
PNG
(US9334279, 1037)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccccn1)-c1ccc(OC(C)C)cc1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C50H61F3N6O11S/c1-6-41-42(56-46(63)70-48(50(51,52)53)19-11-23-66-29-48)44(61)59-28-36(69-35-24-38(32-15-17-34(18-16-32)67-30(2)3)55-39(25-35)37-14-9-10-22-54-37)26-40(59)43(60)57-49(27-33(49)13-8-7-12-31(4)68-41)45(62)58-71(64,65)47(5)20-21-47/h8-10,13-18,22,24-25,30-31,33,36,40-42H,6-7,11-12,19-21,23,26-29H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b13-8-/t31-,33?,36-,40+,41+,42+,48?,49-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229584
PNG
(US9334279, 1060)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1ccccc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C43H51F3N6O8S2/c1-25-11-9-10-14-28-23-42(28,38(55)51-62(57,58)41(5)15-16-41)50-35(53)33-22-30(24-52(33)37(54)34(26(2)19-25)49-39(56)60-40(3,4)43(44,45)46)59-29-20-31(27-12-7-6-8-13-27)48-32(21-29)36-47-17-18-61-36/h6-8,10,12-14,17-18,20-21,25-26,28,30,33-34H,9,11,15-16,19,22-24H2,1-5H3,(H,49,56)(H,50,53)(H,51,55)/b14-10-/t25-,26-,28?,30-,33+,34+,42-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229569
PNG
(US9334279, 1045)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ccnc(c1)-c1nc(C)cs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C38H49F3N6O8S2/c1-21-9-7-8-10-24-18-37(24,33(50)46-57(52,53)36(6)12-13-36)45-30(48)28-17-26(54-25-11-14-42-27(16-25)31-43-23(3)20-56-31)19-47(28)32(49)29(22(2)15-21)44-34(51)55-35(4,5)38(39,40)41/h8,10-11,14,16,20-22,24,26,28-29H,7,9,12-13,15,17-19H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b10-8-/t21-,22-,24?,26-,28+,29+,37-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229564
PNG
(US9334279, 1040)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(cc1)C(F)(F)F)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C46H52F6N6O10S2/c1-4-35-36(55-41(62)68-43(46(50,51)52)14-7-18-65-25-43)39(60)58-24-31(67-30-20-32(54-33(21-30)38-53-17-19-69-38)27-10-12-28(13-11-27)45(47,48)49)22-34(58)37(59)56-44(23-29(44)9-6-5-8-26(2)66-35)40(61)57-70(63,64)42(3)15-16-42/h6,9-13,17,19-21,26,29,31,34-36H,4-5,7-8,14-16,18,22-25H2,1-3H3,(H,55,62)(H,56,59)(H,57,61)/b9-6-/t26-,29?,31-,34+,35+,36+,43?,44-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229567
PNG
(US9334279, 1043)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ccnc(c1)-c1ncc(C)s1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C38H49F3N6O8S2/c1-21-9-7-8-10-24-18-37(24,33(50)46-57(52,53)36(6)12-13-36)45-30(48)28-17-26(54-25-11-14-42-27(16-25)31-43-19-23(3)56-31)20-47(28)32(49)29(22(2)15-21)44-34(51)55-35(4,5)38(39,40)41/h8,10-11,14,16,19,21-22,24,26,28-29H,7,9,12-13,15,17-18,20H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b10-8-/t21-,22-,24?,26-,28+,29+,37-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229547
PNG
(US9334279, 1023)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1nccs1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C40H48F3N7O8S3/c1-22-8-6-7-9-24-20-39(24,35(53)49-61(55,56)38(5)10-11-38)48-31(51)29-19-26(57-25-17-27(32-44-12-14-59-32)46-28(18-25)33-45-13-15-60-33)21-50(29)34(52)30(23(2)16-22)47-36(54)58-37(3,4)40(41,42)43/h7,9,12-15,17-18,22-24,26,29-30H,6,8,10-11,16,19-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b9-7-/t22-,23-,24?,26-,29+,30+,39-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229547
PNG
(US9334279, 1023)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1nccs1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C40H48F3N7O8S3/c1-22-8-6-7-9-24-20-39(24,35(53)49-61(55,56)38(5)10-11-38)48-31(51)29-19-26(57-25-17-27(32-44-12-14-59-32)46-28(18-25)33-45-13-15-60-33)21-50(29)34(52)30(23(2)16-22)47-36(54)58-37(3,4)40(41,42)43/h7,9,12-15,17-18,22-24,26,29-30H,6,8,10-11,16,19-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b9-7-/t22-,23-,24?,26-,29+,30+,39-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229583
PNG
(US9334279, 1059)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1ccc(C)cc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C44H53F3N6O8S2/c1-25-11-13-28(14-12-25)32-20-30(21-33(49-32)37-48-17-18-62-37)60-31-22-34-36(54)51-43(39(56)52-63(58,59)42(6)15-16-42)23-29(43)10-8-7-9-26(2)19-27(3)35(38(55)53(34)24-31)50-40(57)61-41(4,5)44(45,46)47/h8,10-14,17-18,20-21,26-27,29,31,34-35H,7,9,15-16,19,22-24H2,1-6H3,(H,50,57)(H,51,54)(H,52,56)/b10-8-/t26-,27-,29?,31-,34+,35+,43-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229583
PNG
(US9334279, 1059)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1ccc(C)cc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C44H53F3N6O8S2/c1-25-11-13-28(14-12-25)32-20-30(21-33(49-32)37-48-17-18-62-37)60-31-22-34-36(54)51-43(39(56)52-63(58,59)42(6)15-16-42)23-29(43)10-8-7-9-26(2)19-27(3)35(38(55)53(34)24-31)50-40(57)61-41(4,5)44(45,46)47/h8,10-14,17-18,20-21,26-27,29,31,34-35H,7,9,15-16,19,22-24H2,1-6H3,(H,50,57)(H,51,54)(H,52,56)/b10-8-/t26-,27-,29?,31-,34+,35+,43-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229584
PNG
(US9334279, 1060)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1ccccc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C43H51F3N6O8S2/c1-25-11-9-10-14-28-23-42(28,38(55)51-62(57,58)41(5)15-16-41)50-35(53)33-22-30(24-52(33)37(54)34(26(2)19-25)49-39(56)60-40(3,4)43(44,45)46)59-29-20-31(27-12-7-6-8-13-27)48-32(21-29)36-47-17-18-61-36/h6-8,10,12-14,17-18,20-21,25-26,28,30,33-34H,9,11,15-16,19,22-24H2,1-5H3,(H,49,56)(H,50,53)(H,51,55)/b14-10-/t25-,26-,28?,30-,33+,34+,42-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229555
PNG
(US9334279, 1031 | US9334279, 1062)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(ccn1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C37H47F3N6O8S2/c1-21-8-6-7-9-24-19-36(24,32(49)45-56(51,52)35(5)11-12-35)44-29(47)26-18-25(53-27-17-23(10-13-41-27)30-42-14-15-55-30)20-46(26)31(48)28(22(2)16-21)43-33(50)54-34(3,4)37(38,39)40/h7,9-10,13-15,17,21-22,24-26,28H,6,8,11-12,16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b9-7-/t21-,22-,24?,25-,26+,28+,36-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229590
PNG
(US9334279, 1066)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ncccc1C(F)(F)F)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C35H45F6N5O8S/c1-19-9-6-7-10-21-17-33(21,29(49)45-55(51,52)32(5)12-13-32)44-26(47)24-16-22(53-27-23(34(36,37)38)11-8-14-42-27)18-46(24)28(48)25(20(2)15-19)43-30(50)54-31(3,4)35(39,40)41/h7-8,10-11,14,19-22,24-25H,6,9,12-13,15-18H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b10-7-/t19-,20-,21?,22-,24+,25+,33-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229525
PNG
(US9334279, 1001)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cnccn1
Show InChI InChI=1S/C47H58F3N7O9S/c1-27(2)64-32-14-12-30(13-15-32)35-21-33(22-36(53-35)37-25-51-18-19-52-37)65-34-23-38-40(58)55-46(42(60)56-67(62,63)45(7)16-17-45)24-31(46)11-9-8-10-28(3)20-29(4)39(41(59)57(38)26-34)54-43(61)66-44(5,6)47(48,49)50/h9,11-15,18-19,21-22,25,27-29,31,34,38-39H,8,10,16-17,20,23-24,26H2,1-7H3,(H,54,61)(H,55,58)(H,56,60)/b11-9-/t28-,29-,31?,34-,38+,39+,46-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229545
PNG
(US9334279, 1021)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C48H59F3N6O9S/c1-28(2)64-33-17-15-31(16-18-33)37-23-34(24-38(53-37)36-14-10-11-21-52-36)65-35-25-39-41(58)55-47(43(60)56-67(62,63)46(7)19-20-46)26-32(47)13-9-8-12-29(3)22-30(4)40(42(59)57(39)27-35)54-44(61)66-45(5,6)48(49,50)51/h9-11,13-18,21,23-24,28-30,32,35,39-40H,8,12,19-20,22,25-27H2,1-7H3,(H,54,61)(H,55,58)(H,56,60)/b13-9-/t29-,30-,32?,35-,39+,40+,47-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229578
PNG
(US9334279, 1054)
Show SMILES CC[C@@H]1C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(cc1)C(F)(F)F)-c1nccs1)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C46H52F6N6O9S2/c1-3-27-19-26(2)7-4-5-8-30-23-44(30,41(61)57-69(63,64)33-13-14-33)56-38(59)36-22-32(24-58(36)40(60)37(27)55-42(62)67-43(46(50,51)52)15-6-17-65-25-43)66-31-20-34(54-35(21-31)39-53-16-18-68-39)28-9-11-29(12-10-28)45(47,48)49/h5,8-12,16,18,20-21,26-27,30,32-33,36-37H,3-4,6-7,13-15,17,19,22-25H2,1-2H3,(H,55,62)(H,56,59)(H,57,61)/b8-5-/t26-,27-,30?,32-,36+,37+,43?,44-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229576
PNG
(US9334279, 1052)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cscn1
Show InChI InChI=1S/C48H59F3N6O10S2/c1-28(2)65-33-13-11-31(12-14-33)36-20-34(21-37(53-36)38-25-68-27-52-38)66-35-22-39-41(58)55-47(43(60)56-69(62,63)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)57(39)24-35)54-44(61)67-46(48(49,50)51)15-8-18-64-26-46/h7,10-14,20-21,25,27-30,32,35,39-40H,6,8-9,15-19,22-24,26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t29-,30-,32?,35-,39+,40+,46?,47-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229571
PNG
(US9334279, 1047)
Show SMILES CC(C)Oc1ccc(cn1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1nccs1
Show InChI InChI=1S/C47H58F3N7O10S2/c1-27(2)65-37-12-11-30(24-52-37)34-20-32(21-35(53-34)40-51-16-18-68-40)66-33-22-36-39(58)55-46(42(60)56-69(62,63)44(5)14-15-44)23-31(46)10-7-6-9-28(3)19-29(4)38(41(59)57(36)25-33)54-43(61)67-45(47(48,49)50)13-8-17-64-26-45/h7,10-12,16,18,20-21,24,27-29,31,33,36,38H,6,8-9,13-15,17,19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t28-,29-,31?,33-,36+,38+,45?,46-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229568
PNG
(US9334279, 1044)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C1)Oc1ccnc(c1)-c1ncc(C)s1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C40H51F3N6O9S2/c1-23-8-5-6-9-26-19-39(26,35(52)48-60(54,55)37(4)12-13-37)47-32(50)30-18-28(57-27-10-14-44-29(17-27)33-45-20-25(3)59-33)21-49(30)34(51)31(24(2)16-23)46-36(53)58-38(40(41,42)43)11-7-15-56-22-38/h6,9-10,14,17,20,23-24,26,28,30-31H,5,7-8,11-13,15-16,18-19,21-22H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b9-6-/t23-,24-,26?,28-,30+,31+,38?,39-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229567
PNG
(US9334279, 1043)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ccnc(c1)-c1ncc(C)s1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C38H49F3N6O8S2/c1-21-9-7-8-10-24-18-37(24,33(50)46-57(52,53)36(6)12-13-36)45-30(48)28-17-26(54-25-11-14-42-27(16-25)31-43-19-23(3)56-31)20-47(28)32(49)29(22(2)15-21)44-34(51)55-35(4,5)38(39,40)41/h8,10-11,14,16,19,21-22,24,26,28-29H,7,9,12-13,15,17-18,20H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b10-8-/t21-,22-,24?,26-,28+,29+,37-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229565
PNG
(US9334279, 1041)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1nccs1
Show InChI InChI=1S/C48H59F3N6O10S2/c1-28(2)65-33-13-11-31(12-14-33)36-22-34(23-37(53-36)41-52-18-20-68-41)66-35-24-38-40(58)55-47(43(60)56-69(62,63)45(5)16-17-45)25-32(47)10-7-6-9-29(3)21-30(4)39(42(59)57(38)26-35)54-44(61)67-46(48(49,50)51)15-8-19-64-27-46/h7,10-14,18,20,22-23,28-30,32,35,38-39H,6,8-9,15-17,19,21,24-27H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t29-,30-,32?,35-,38+,39+,46?,47-/m1/s1
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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229565
PNG
(US9334279, 1041)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1nccs1
Show InChI InChI=1S/C48H59F3N6O10S2/c1-28(2)65-33-13-11-31(12-14-33)36-22-34(23-37(53-36)41-52-18-20-68-41)66-35-24-38-40(58)55-47(43(60)56-69(62,63)45(5)16-17-45)25-32(47)10-7-6-9-29(3)21-30(4)39(42(59)57(38)26-35)54-44(61)67-46(48(49,50)51)15-8-19-64-27-46/h7,10-14,18,20,22-23,28-30,32,35,38-39H,6,8-9,15-17,19,21,24-27H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t29-,30-,32?,35-,38+,39+,46?,47-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229564
PNG
(US9334279, 1040)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(cc1)C(F)(F)F)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C46H52F6N6O10S2/c1-4-35-36(55-41(62)68-43(46(50,51)52)14-7-18-65-25-43)39(60)58-24-31(67-30-20-32(54-33(21-30)38-53-17-19-69-38)27-10-12-28(13-11-27)45(47,48)49)22-34(58)37(59)56-44(23-29(44)9-6-5-8-26(2)66-35)40(61)57-70(63,64)42(3)15-16-42/h6,9-13,17,19-21,26,29,31,34-36H,4-5,7-8,14-16,18,22-25H2,1-3H3,(H,55,62)(H,56,59)(H,57,61)/b9-6-/t26-,29?,31-,34+,35+,36+,43?,44-/m1/s1
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n/an/an/an/a 0.75n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229562
PNG
(US9334279, 1038)
Show SMILES CC[C@@H]1OCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1cncs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C47H57F3N6O11S2/c1-5-37-39(53-43(60)67-45(47(48,49)50)15-9-18-63-26-45)41(58)56-25-33(66-32-20-34(52-35(21-32)38-24-51-27-68-38)29-11-13-31(14-12-29)65-28(2)3)22-36(56)40(57)54-46(23-30(46)10-7-6-8-19-64-37)42(59)55-69(61,62)44(4)16-17-44/h7,10-14,20-21,24,27-28,30,33,36-37,39H,5-6,8-9,15-19,22-23,25-26H2,1-4H3,(H,53,60)(H,54,57)(H,55,59)/b10-7-/t30?,33-,36+,37+,39+,45?,46-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229560
PNG
(US9334279, 1036)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1cscn1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C48H59F3N6O11S2/c1-6-39-40(54-44(61)68-46(48(49,50)51)16-9-19-64-26-46)42(59)57-24-34(67-33-20-35(53-36(21-33)37-25-69-27-52-37)30-12-14-32(15-13-30)65-28(2)3)22-38(57)41(58)55-47(23-31(47)11-8-7-10-29(4)66-39)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,20-21,25,27-29,31,34,38-40H,6-7,9-10,16-19,22-24,26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b11-8-/t29-,31?,34-,38+,39+,40+,46?,47-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229559
PNG
(US9334279, 1035)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C48H59F3N6O11S2/c1-6-38-39(54-44(61)68-46(48(49,50)51)16-9-20-64-27-46)42(59)57-26-34(67-33-22-35(53-36(23-33)41-52-19-21-69-41)30-12-14-32(15-13-30)65-28(2)3)24-37(57)40(58)55-47(25-31(47)11-8-7-10-29(4)66-38)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,19,21-23,28-29,31,34,37-39H,6-7,9-10,16-18,20,24-27H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b11-8-/t29-,31?,34-,37+,38+,39+,46?,47-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229559
PNG
(US9334279, 1035)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C48H59F3N6O11S2/c1-6-38-39(54-44(61)68-46(48(49,50)51)16-9-20-64-27-46)42(59)57-26-34(67-33-22-35(53-36(23-33)41-52-19-21-69-41)30-12-14-32(15-13-30)65-28(2)3)24-37(57)40(58)55-47(25-31(47)11-8-7-10-29(4)66-38)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,19,21-23,28-29,31,34,37-39H,6-7,9-10,16-18,20,24-27H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b11-8-/t29-,31?,34-,37+,38+,39+,46?,47-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229558
PNG
(US9334279, 1034)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC1(CCCOC1)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1cncs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C48H59F3N6O11S2/c1-6-38-40(54-44(61)68-46(48(49,50)51)16-9-19-64-26-46)42(59)57-25-34(67-33-20-35(53-36(21-33)39-24-52-27-69-39)30-12-14-32(15-13-30)65-28(2)3)22-37(57)41(58)55-47(23-31(47)11-8-7-10-29(4)66-38)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,20-21,24,27-29,31,34,37-38,40H,6-7,9-10,16-19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b11-8-/t29-,31?,34-,37+,38+,40+,46?,47-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229555
PNG
(US9334279, 1031 | US9334279, 1062)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(ccn1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C37H47F3N6O8S2/c1-21-8-6-7-9-24-19-36(24,32(49)45-56(51,52)35(5)11-12-35)44-29(47)26-18-25(53-27-17-23(10-13-41-27)30-42-14-15-55-30)20-46(26)31(48)28(22(2)16-21)43-33(50)54-34(3,4)37(38,39)40/h7,9-10,13-15,17,21-22,24-26,28H,6,8,11-12,16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b9-7-/t21-,22-,24?,25-,26+,28+,36-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229557
PNG
(US9334279, 1033)
Show SMILES CC[C@@H]1O[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc1cc(nc(c1)-c1ccc(OC(C)C)cc1)-c1cncs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C46H57F3N6O10S2/c1-8-36-38(52-42(59)65-43(5,6)46(47,48)49)40(57)55-24-32(64-31-19-33(51-34(20-31)37-23-50-25-66-37)28-13-15-30(16-14-28)62-26(2)3)21-35(55)39(56)53-45(22-29(45)12-10-9-11-27(4)63-36)41(58)54-67(60,61)44(7)17-18-44/h10,12-16,19-20,23,25-27,29,32,35-36,38H,8-9,11,17-18,21-22,24H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)/b12-10-/t27-,29?,32-,35+,36+,38+,45-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229549
PNG
(US9334279, 1025)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1ccnc(c1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C37H47F3N6O8S2/c1-21-8-6-7-9-23-19-36(23,32(49)45-56(51,52)35(5)11-12-35)44-29(47)27-18-25(53-24-10-13-41-26(17-24)30-42-14-15-55-30)20-46(27)31(48)28(22(2)16-21)43-33(50)54-34(3,4)37(38,39)40/h7,9-10,13-15,17,21-23,25,27-28H,6,8,11-12,16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b9-7-/t21-,22-,23?,25-,27+,28+,36-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229548
PNG
(US9334279, 1024)
Show SMILES C[C@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(nc(c1)-c1nccs1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C40H48F3N7O8S3/c1-22-8-6-7-9-24-20-39(24,35(53)49-61(55,56)38(5)10-11-38)48-31(51)29-19-26(57-25-17-27(32-44-12-14-59-32)46-28(18-25)33-45-13-15-60-33)21-50(29)34(52)30(23(2)16-22)47-36(54)58-37(3,4)40(41,42)43/h7,9,12-15,17-18,22-24,26,29-30H,6,8,10-11,16,19-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b9-7-/t22-,23+,24?,26+,29-,30-,39+/m0/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229541
PNG
(US9334279, 1017)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cncs1
Show InChI InChI=1S/C48H59F3N6O10S2/c1-28(2)65-33-13-11-31(12-14-33)36-20-34(21-37(53-36)39-24-52-27-68-39)66-35-22-38-41(58)55-47(43(60)56-69(62,63)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)57(38)25-35)54-44(61)67-46(48(49,50)51)15-8-18-64-26-46/h7,10-14,20-21,24,27-30,32,35,38,40H,6,8-9,15-19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t29-,30-,32?,35-,38+,40+,46?,47-/m1/s1
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Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229541
PNG
(US9334279, 1017)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cncs1
Show InChI InChI=1S/C48H59F3N6O10S2/c1-28(2)65-33-13-11-31(12-14-33)36-20-34(21-37(53-36)39-24-52-27-68-39)66-35-22-38-41(58)55-47(43(60)56-69(62,63)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)57(38)25-35)54-44(61)67-46(48(49,50)51)15-8-18-64-26-46/h7,10-14,20-21,24,27-30,32,35,38,40H,6,8-9,15-19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t29-,30-,32?,35-,38+,40+,46?,47-/m1/s1
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n/an/an/an/a 0.950n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM65581
PNG
(US9693997, 1)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)S(=O)(=O)c1ccc(cc1)-c1c(Cl)cc(Nc2n[nH]c(N)n2)cc1C(F)(F)F
Show InChI InChI=1S/C25H28ClF3N6O4S/c1-24(2,3)39-23(36)35-10-8-17(9-11-35)40(37,38)16-6-4-14(5-7-16)20-18(25(27,28)29)12-15(13-19(20)26)31-22-32-21(30)33-34-22/h4-7,12-13,17H,8-11H2,1-3H3,(H4,30,31,32,33,34)
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n/an/an/an/a 1n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Plasmids expressing HCV E1 and E2 envelope proteins of GT1a H77 strain (Proc Natl Acad Sci USA 1997 94:8738-43) or GT1b Con1 strain (Science 1999 285...


US Patent US9693997 (2017)


BindingDB Entry DOI: 10.7270/Q2833Q56
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229529
PNG
(US9334279, 1005)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cccnc1
Show InChI InChI=1S/C48H59F3N6O9S/c1-28(2)64-34-16-14-31(15-17-34)37-22-35(23-38(53-37)32-12-10-20-52-26-32)65-36-24-39-41(58)55-47(43(60)56-67(62,63)46(7)18-19-46)25-33(47)13-9-8-11-29(3)21-30(4)40(42(59)57(39)27-36)54-44(61)66-45(5,6)48(49,50)51/h9-10,12-17,20,22-23,26,28-30,33,36,39-40H,8,11,18-19,21,24-25,27H2,1-7H3,(H,54,61)(H,55,58)(H,56,60)/b13-9-/t29-,30-,33?,36-,39+,40+,47-/m1/s1
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n/an/an/an/a 1.48n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229529
PNG
(US9334279, 1005)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1cccnc1
Show InChI InChI=1S/C48H59F3N6O9S/c1-28(2)64-34-16-14-31(15-17-34)37-22-35(23-38(53-37)32-12-10-20-52-26-32)65-36-24-39-41(58)55-47(43(60)56-67(62,63)46(7)18-19-46)25-33(47)13-9-8-11-29(3)21-30(4)40(42(59)57(39)27-36)54-44(61)66-45(5,6)48(49,50)51/h9-10,12-17,20,22-23,26,28-30,33,36,39-40H,8,11,18-19,21,24-25,27H2,1-7H3,(H,54,61)(H,55,58)(H,56,60)/b13-9-/t29-,30-,33?,36-,39+,40+,47-/m1/s1
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n/an/an/an/a 1.71n/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229551
PNG
(US9334279, 1027)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(Cl)cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)n1
Show InChI InChI=1S/C43H55ClF3N5O9S/c1-24(2)59-30-14-12-27(13-15-30)32-19-29(44)20-34(48-32)60-31-21-33-36(53)50-42(38(55)51-62(57,58)41(7)16-17-41)22-28(42)11-9-8-10-25(3)18-26(4)35(37(54)52(33)23-31)49-39(56)61-40(5,6)43(45,46)47/h9,11-15,19-20,24-26,28,31,33,35H,8,10,16-18,21-23H2,1-7H3,(H,49,56)(H,50,53)(H,51,55)/b11-9-/t25-,26-,28?,31-,33+,35+,42-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229551
PNG
(US9334279, 1027)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(Cl)cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)n1
Show InChI InChI=1S/C43H55ClF3N5O9S/c1-24(2)59-30-14-12-27(13-15-30)32-19-29(44)20-34(48-32)60-31-21-33-36(53)50-42(38(55)51-62(57,58)41(7)16-17-41)22-28(42)11-9-8-10-25(3)18-26(4)35(37(54)52(33)23-31)49-39(56)61-40(5,6)43(45,46)47/h9,11-15,19-20,24-26,28,31,33,35H,8,10,16-18,21-23H2,1-7H3,(H,49,56)(H,50,53)(H,51,55)/b11-9-/t25-,26-,28?,31-,33+,35+,42-/m1/s1
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Bristol-Myers Squibb Company

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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229553
PNG
(US9334279, 1029)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(Cl)cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)n1
Show InChI InChI=1S/C43H58ClN5O9S/c1-25(2)56-31-15-13-28(14-16-31)33-20-30(44)21-35(45-33)57-32-22-34-37(50)47-43(39(52)48-59(54,55)42(8)17-18-42)23-29(43)12-10-9-11-26(3)19-27(4)36(38(51)49(34)24-32)46-40(53)58-41(5,6)7/h10,12-16,20-21,25-27,29,32,34,36H,9,11,17-19,22-24H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t26-,27-,29?,32-,34+,36+,43-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1b (strain J4L2S) (HCV))
BDBM229553
PNG
(US9334279, 1029)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(Cl)cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)n1
Show InChI InChI=1S/C43H58ClN5O9S/c1-25(2)56-31-15-13-28(14-16-31)33-20-30(44)21-35(45-33)57-32-22-34-37(50)47-43(39(52)48-59(54,55)42(8)17-18-42)23-29(43)12-10-9-11-26(3)19-27(4)36(38(51)49(34)24-32)46-40(53)58-41(5,6)7/h10,12-16,20-21,25-27,29,32,34,36H,9,11,17-19,22-24H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t26-,27-,29?,32-,34+,36+,43-/m1/s1
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Bristol-Myers Squibb Company

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US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229555
PNG
(US9334279, 1031 | US9334279, 1062)
Show SMILES C[C@@H]1CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1)Oc1cc(ccn1)-c1nccs1)C(=O)NS(=O)(=O)C1(C)CC1
Show InChI InChI=1S/C37H47F3N6O8S2/c1-21-8-6-7-9-24-19-36(24,32(49)45-56(51,52)35(5)11-12-35)44-29(47)26-18-25(53-27-17-23(10-13-41-27)30-42-14-15-55-30)20-46(26)31(48)28(22(2)16-21)43-33(50)54-34(3,4)37(38,39)40/h7,9-10,13-15,17,21-22,24-26,28H,6,8,11-12,16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b9-7-/t21-,22-,24?,25-,26+,28+,36-/m1/s1
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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229571
PNG
(US9334279, 1047)
Show SMILES CC(C)Oc1ccc(cn1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1nccs1
Show InChI InChI=1S/C47H58F3N7O10S2/c1-27(2)65-37-12-11-30(24-52-37)34-20-32(21-35(53-34)40-51-16-18-68-40)66-33-22-36-39(58)55-46(42(60)56-69(62,63)44(5)14-15-44)23-31(46)10-7-6-9-28(3)19-29(4)38(41(59)57(36)25-33)54-43(61)67-45(47(48,49)50)13-8-17-64-26-45/h7,10-12,16,18,20-21,24,27-29,31,33,36,38H,6,8-9,13-15,17,19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)/b10-7-/t28-,29-,31?,33-,36+,38+,45?,46-/m1/s1
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Bristol-Myers Squibb Company

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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
NS3/4A protease


(Hepatitis C virus genotype 1a (strain H77) (HCV))
BDBM229572
PNG
(US9334279, 1048)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC(=O)OC2(CCCOC2)C(F)(F)F)[C@H](C)C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2(C)CC2)cc(n1)-c1ncccn1
Show InChI InChI=1S/C49H60F3N7O10S/c1-29(2)67-34-14-12-32(13-15-34)37-23-35(24-38(55-37)41-53-19-9-20-54-41)68-36-25-39-42(60)57-48(44(62)58-70(64,65)46(5)17-18-46)26-33(48)11-7-6-10-30(3)22-31(4)40(43(61)59(39)27-36)56-45(63)69-47(49(50,51)52)16-8-21-66-28-47/h7,9,11-15,19-20,23-24,29-31,33,36,39-40H,6,8,10,16-18,21-22,25-28H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b11-7-/t30-,31-,33?,36-,39+,40+,47?,48-/m1/s1
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Bristol-Myers Squibb Company

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Assay Description
HCV replicon luciferase assays were developed to monitor the inhibitory effects of compounds described in the disclosure on HCV genotypes 1a and 1b v...


US Patent US9334279 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R1W
More data for this
Ligand-Target Pair
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