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Compile Data Set for Download or QSAR

Found 276 hits of ic50 for UniProtKB: P26664   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97798
PNG
(US8476225, 59)
Show SMILES CC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C36H44F3N5O7S/c1-7-24-19-35(24,31(47)42-52(49,50)26-17-18-26)41-29(45)27-20-43(25-15-13-23(14-16-25)22-11-9-8-10-12-22)21-44(27)30(46)28(33(2,3)4)40-32(48)51-34(5,6)36(37,38)39/h7-16,24,26-28H,1,17-21H2,2-6H3,(H,40,48)(H,41,45)(H,42,47)/t24-,27+,28-,35-/m1/s1
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n/an/a 2n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97761
PNG
(US8476225, 22)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C32H45N5O10S2/c1-6-20-17-32(20,29(40)35-48(42,43)23-15-16-23)34-27(38)25-18-36(49(44,45)24-13-11-21(46-5)12-14-24)19-37(25)28(39)26(31(2,3)4)33-30(41)47-22-9-7-8-10-22/h6,11-14,20,22-23,25-26H,1,7-10,15-19H2,2-5H3,(H,33,41)(H,34,38)(H,35,40)/t20-,25+,26-,32-/m1/s1
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n/an/a 2n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97758
PNG
(US8476225, 19)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H42ClN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-14-15-22)34-26(38)24-17-36(48(44,45)23-12-10-20(32)11-13-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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n/an/a 2n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97773
PNG
(US8476225, 34)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C37H47N5O7S/c1-5-26-21-37(26,34(45)40-50(47,48)29-19-20-29)39-32(43)30-22-41(27-17-15-25(16-18-27)24-11-7-6-8-12-24)23-42(30)33(44)31(36(2,3)4)38-35(46)49-28-13-9-10-14-28/h5-8,11-12,15-18,26,28-31H,1,9-10,13-14,19-23H2,2-4H3,(H,38,46)(H,39,43)(H,40,45)/t26-,30+,31-,37-/m1/s1
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n/an/a 2n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97799
PNG
(US8476225, 60)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2CN(CN2C1=O)c1ccc(cc1)-c1ccccc1)C(=O)NS(=O)(=O)C1CC1 |r,c:14|
Show InChI InChI=1S/C37H47N5O7S/c1-36(2,3)49-35(46)38-30-15-11-6-4-5-10-14-27-22-37(27,34(45)40-50(47,48)29-20-21-29)39-32(43)31-23-41(24-42(31)33(30)44)28-18-16-26(17-19-28)25-12-8-7-9-13-25/h7-10,12-14,16-19,27,29-31H,4-6,11,15,20-24H2,1-3H3,(H,38,46)(H,39,43)(H,40,45)/b14-10-/t27-,30+,31+,37-/m1/s1
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n/an/a 2n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97753
PNG
(US8476225, 14)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C31H42BrN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-14-15-22)34-26(38)24-17-36(48(44,45)23-12-10-20(32)11-13-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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n/an/a 2n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97789
PNG
(US8476225, 50)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(cc1)N1CCCCC1 |r|
Show InChI InChI=1S/C36H52N6O9S2/c1-5-24-21-36(24,33(45)39-52(47,48)27-17-18-27)38-31(43)29-22-41(53(49,50)28-15-13-25(14-16-28)40-19-9-6-10-20-40)23-42(29)32(44)30(35(2,3)4)37-34(46)51-26-11-7-8-12-26/h5,13-16,24,26-27,29-30H,1,6-12,17-23H2,2-4H3,(H,37,46)(H,38,43)(H,39,45)/t24-,29+,30-,36-/m1/s1
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n/an/a 3n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97763
PNG
(US8476225, 24)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccsc1 |r|
Show InChI InChI=1S/C29H41N5O9S3/c1-5-18-14-29(18,26(37)32-45(39,40)20-10-11-20)31-24(35)22-15-33(46(41,42)21-12-13-44-16-21)17-34(22)25(36)23(28(2,3)4)30-27(38)43-19-8-6-7-9-19/h5,12-13,16,18-20,22-23H,1,6-11,14-15,17H2,2-4H3,(H,30,38)(H,31,35)(H,32,37)/t18-,22+,23-,29-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97749
PNG
(US8476225, 10)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C31H42FN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-14-15-22)34-26(38)24-17-36(48(44,45)23-12-10-20(32)11-13-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97760
PNG
(US8476225, 21)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C32H42F3N5O9S2/c1-5-19-16-31(19,28(43)38-50(45,46)22-14-15-22)37-26(41)24-17-39(51(47,48)23-12-10-20(11-13-23)32(33,34)35)18-40(24)27(42)25(30(2,3)4)36-29(44)49-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t19-,24+,25-,31-/m1/s1
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n/an/a 4n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97797
PNG
(US8476225, 58)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C36H47N5O7S/c1-8-25-20-36(25,32(44)39-49(46,47)27-18-19-27)38-30(42)28-21-40(26-16-14-24(15-17-26)23-12-10-9-11-13-23)22-41(28)31(43)29(34(2,3)4)37-33(45)48-35(5,6)7/h8-17,25,27-29H,1,18-22H2,2-7H3,(H,37,45)(H,38,42)(H,39,44)/t25-,28+,29-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97777
PNG
(US8476225, 38)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)C1CCCCC1 |r|
Show InChI InChI=1S/C37H53N5O7S/c1-5-26-21-37(26,34(45)40-50(47,48)29-19-20-29)39-32(43)30-22-41(27-17-15-25(16-18-27)24-11-7-6-8-12-24)23-42(30)33(44)31(36(2,3)4)38-35(46)49-28-13-9-10-14-28/h5,15-18,24,26,28-31H,1,6-14,19-23H2,2-4H3,(H,38,46)(H,39,43)(H,40,45)/t26-,30+,31-,37-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97746
PNG
(US8476225, 7)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H43N5O9S2/c1-5-20-17-31(20,28(39)34-46(41,42)22-15-16-22)33-26(37)24-18-35(47(43,44)23-13-7-6-8-14-23)19-36(24)27(38)25(30(2,3)4)32-29(40)45-21-11-9-10-12-21/h5-8,13-14,20-22,24-25H,1,9-12,15-19H2,2-4H3,(H,32,40)(H,33,37)(H,34,39)/t20-,24+,25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97762
PNG
(US8476225, 23)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1cccs1 |r|
Show InChI InChI=1S/C29H41N5O9S3/c1-5-18-15-29(18,26(37)32-45(39,40)20-12-13-20)31-24(35)21-16-33(46(41,42)22-11-8-14-44-22)17-34(21)25(36)23(28(2,3)4)30-27(38)43-19-9-6-7-10-19/h5,8,11,14,18-21,23H,1,6-7,9-10,12-13,15-17H2,2-4H3,(H,30,38)(H,31,35)(H,32,37)/t18-,21+,23-,29-/m1/s1
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n/an/a 6n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97759
PNG
(US8476225, 20)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C32H42N6O9S2/c1-5-21-16-32(21,29(41)36-48(43,44)23-14-15-23)35-27(39)25-18-37(49(45,46)24-12-10-20(17-33)11-13-24)19-38(25)28(40)26(31(2,3)4)34-30(42)47-22-8-6-7-9-22/h5,10-13,21-23,25-26H,1,6-9,14-16,18-19H2,2-4H3,(H,34,42)(H,35,39)(H,36,41)/t21-,25+,26-,32-/m1/s1
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n/an/a 6n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97772
PNG
(US8476225, 33)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C34H45N7O7S/c1-5-22-19-34(22,31(44)38-49(46,47)26-15-16-26)37-29(42)27-20-39(23-11-13-24(14-12-23)41-18-8-17-35-41)21-40(27)30(43)28(33(2,3)4)36-32(45)48-25-9-6-7-10-25/h5,8,11-14,17-18,22,25-28H,1,6-7,9-10,15-16,19-21H2,2-4H3,(H,36,45)(H,37,42)(H,38,44)/t22-,27+,28-,34-/m1/s1
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n/an/a 9n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97770
PNG
(US8476225, 31)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)N1CCCCC1 |r|
Show InChI InChI=1S/C36H52N6O7S/c1-5-24-21-36(24,33(45)39-50(47,48)28-17-18-28)38-31(43)29-22-41(26-15-13-25(14-16-26)40-19-9-6-10-20-40)23-42(29)32(44)30(35(2,3)4)37-34(46)49-27-11-7-8-12-27/h5,13-16,24,27-30H,1,6-12,17-23H2,2-4H3,(H,37,46)(H,38,43)(H,39,45)/t24-,29+,30-,36-/m1/s1
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n/an/a 9n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97771
PNG
(US8476225, 32)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)N1CCOCC1 |r|
Show InChI InChI=1S/C35H50N6O8S/c1-5-23-20-35(23,32(44)38-50(46,47)27-14-15-27)37-30(42)28-21-40(25-12-10-24(11-13-25)39-16-18-48-19-17-39)22-41(28)31(43)29(34(2,3)4)36-33(45)49-26-8-6-7-9-26/h5,10-13,23,26-29H,1,6-9,14-22H2,2-4H3,(H,36,45)(H,37,42)(H,38,44)/t23-,28+,29-,35-/m1/s1
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n/an/a 10n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97747
PNG
(US8476225, 8)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C31H42FN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)21-14-15-21)34-26(38)23-17-36(48(44,45)24-13-9-8-12-22(24)32)18-37(23)27(39)25(30(2,3)4)33-29(41)46-20-10-6-7-11-20/h5,8-9,12-13,19-21,23,25H,1,6-7,10-11,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,23+,25-,31-/m1/s1
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n/an/a 11n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97774
PNG
(US8476225, 35)
Show SMILES COc1ccc(cc1)N1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C32H45N5O8S/c1-6-20-17-32(20,29(40)35-46(42,43)24-15-16-24)34-27(38)25-18-36(21-11-13-22(44-5)14-12-21)19-37(25)28(39)26(31(2,3)4)33-30(41)45-23-9-7-8-10-23/h6,11-14,20,23-26H,1,7-10,15-19H2,2-5H3,(H,33,41)(H,34,38)(H,35,40)/t20-,25+,26-,32-/m1/s1
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n/an/a 12n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97776
PNG
(US8476225, 37)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C35H45N5O7S/c1-5-24-19-35(24,32(43)38-48(45,46)27-16-17-27)37-30(41)28-20-39(25-15-14-22-10-6-7-11-23(22)18-25)21-40(28)31(42)29(34(2,3)4)36-33(44)47-26-12-8-9-13-26/h5-7,10-11,14-15,18,24,26-29H,1,8-9,12-13,16-17,19-21H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t24-,28+,29-,35-/m1/s1
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n/an/a 12n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97744
PNG
(US8476225, 5)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(CCc2ccccc2)C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C33H47N5O7S/c1-5-23-19-33(23,30(41)36-46(43,44)25-15-16-25)35-28(39)26-20-37(18-17-22-11-7-6-8-12-22)21-38(26)29(40)27(32(2,3)4)34-31(42)45-24-13-9-10-14-24/h5-8,11-12,23-27H,1,9-10,13-21H2,2-4H3,(H,34,42)(H,35,39)(H,36,41)/t23-,26+,27-,33-/m1/s1
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n/an/a 13n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97769
PNG
(US8476225, 30)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1cccc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C37H47N5O7S/c1-5-26-21-37(26,34(45)40-50(47,48)29-18-19-29)39-32(43)30-22-41(27-15-11-14-25(20-27)24-12-7-6-8-13-24)23-42(30)33(44)31(36(2,3)4)38-35(46)49-28-16-9-10-17-28/h5-8,11-15,20,26,28-31H,1,9-10,16-19,21-23H2,2-4H3,(H,38,46)(H,39,43)(H,40,45)/t26-,30+,31-,37-/m1/s1
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n/an/a 13n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97748
PNG
(US8476225, 9)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H42FN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-13-14-22)34-26(38)24-17-36(48(44,45)23-12-8-9-20(32)15-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-10-6-7-11-21/h5,8-9,12,15,19,21-22,24-25H,1,6-7,10-11,13-14,16-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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n/an/a 14n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97764
PNG
(US8476225, 25)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C32H45N5O9S2/c1-5-22-17-32(22,29(40)35-48(44,45)24-15-16-24)34-27(38)25-18-36(47(42,43)19-21-11-7-6-8-12-21)20-37(25)28(39)26(31(2,3)4)33-30(41)46-23-13-9-10-14-23/h5-8,11-12,22-26H,1,9-10,13-20H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t22-,25+,26-,32-/m1/s1
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n/an/a 14n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97775
PNG
(US8476225, 36)
Show SMILES CC(C)c1ccc(cc1)N1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C34H49N5O7S/c1-7-23-18-34(23,31(42)37-47(44,45)26-16-17-26)36-29(40)27-19-38(24-14-12-22(13-15-24)21(2)3)20-39(27)30(41)28(33(4,5)6)35-32(43)46-25-10-8-9-11-25/h7,12-15,21,23,25-28H,1,8-11,16-20H2,2-6H3,(H,35,43)(H,36,40)(H,37,42)/t23-,27+,28-,34-/m1/s1
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n/an/a 16n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97756
PNG
(US8476225, 17)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C31H42ClN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)21-14-15-21)34-26(38)23-17-36(48(44,45)24-13-9-8-12-22(24)32)18-37(23)27(39)25(30(2,3)4)33-29(41)46-20-10-6-7-11-20/h5,8-9,12-13,19-21,23,25H,1,6-7,10-11,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,23+,25-,31-/m1/s1
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n/an/a 16n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97767
PNG
(US8476225, 28)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccccc1 |r|
Show InChI InChI=1S/C31H43N5O7S/c1-5-20-17-31(20,28(39)34-44(41,42)23-15-16-23)33-26(37)24-18-35(21-11-7-6-8-12-21)19-36(24)27(38)25(30(2,3)4)32-29(40)43-22-13-9-10-14-22/h5-8,11-12,20,22-25H,1,9-10,13-19H2,2-4H3,(H,32,40)(H,33,37)(H,34,39)/t20-,24+,25-,31-/m1/s1
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n/an/a 19n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97800
PNG
(US8476225, 61)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccccc1Br |r|
Show InChI InChI=1S/C31H42BrN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)21-14-15-21)34-26(38)23-17-36(48(44,45)24-13-9-8-12-22(24)32)18-37(23)27(39)25(30(2,3)4)33-29(41)46-20-10-6-7-11-20/h5,8-9,12-13,19-21,23,25H,1,6-7,10-11,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,23+,25-,31-/m1/s1
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n/an/a 20n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97743
PNG
(US8476225, 4)
Show SMILES CC(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(CC(=O)c2ccccc2)C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C32H43N5O8S/c1-4-22-16-32(22,30(41)35-46(43,44)24-14-15-24)34-28(39)25-17-36(18-26(38)21-10-6-5-7-11-21)19-37(25)29(40)27(20(2)3)33-31(42)45-23-12-8-9-13-23/h4-7,10-11,20,22-25,27H,1,8-9,12-19H2,2-3H3,(H,33,42)(H,34,39)(H,35,41)/t22-,25+,27+,32-/m1/s1
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n/an/a 21n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97778
PNG
(US8476225, 39)
Show SMILES COc1ccccc1-c1ccc(cc1)N1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C38H49N5O8S/c1-6-25-21-38(25,35(46)41-52(48,49)28-19-20-28)40-33(44)30-22-42(26-17-15-24(16-18-26)29-13-9-10-14-31(29)50-5)23-43(30)34(45)32(37(2,3)4)39-36(47)51-27-11-7-8-12-27/h6,9-10,13-18,25,27-28,30,32H,1,7-8,11-12,19-23H2,2-5H3,(H,39,47)(H,40,44)(H,41,46)/t25-,30+,32-,38-/m1/s1
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n/an/a 21n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97750
PNG
(US8476225, 11)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C35H45N5O9S2/c1-5-24-19-35(24,32(43)38-50(45,46)26-16-17-26)37-30(41)28-20-39(51(47,48)27-15-14-22-10-6-7-11-23(22)18-27)21-40(28)31(42)29(34(2,3)4)36-33(44)49-25-12-8-9-13-25/h5-7,10-11,14-15,18,24-26,28-29H,1,8-9,12-13,16-17,19-21H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t24-,28+,29-,35-/m1/s1
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n/an/a 22n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1207,D168A]


(Hepatitis C virus genotype 1b (isolate Con1) (HCV))		BDBM241941
PNG
(US9422333, I-6)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#8]C([#6])([#6])[#6])-[#6](=O)-[#7]-1-[#6]-[#6]2-[#6@@H](-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-1-[#6]-[#6]-[#6]-1)-[#6](=O)-[#6](-[#7])=O)C2([#6])[#6] |r,w:27.28|
Show InChI InChI=1S/C30H46N4O7/c1-16(2)13-18(35)11-12-20(33-28(40)41-29(3,4)5)27(39)34-15-19-22(30(19,6)7)23(34)26(38)32-21(24(36)25(31)37)14-17-9-8-10-17/h13,17,19-23H,8-12,14-15H2,1-7H3,(H2,31,37)(H,32,38)(H,33,40)/t19?,20-,21?,22-,23-/m0/s1
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n/an/a 25n/an/an/an/a7.825



Celgene Avilomics Research, Inc.

US Patent


Assay Description
The protocol is a modified FRET-based assay (v_02) from In Vitro Resistance Studies of HCV Serine Protease Inhibitors, 2004, JBC, vol. 279, No. 17, p...

US Patent US9422333 (2016)


BindingDB Entry DOI: 10.7270/Q2B27T6P
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97787
PNG
(US8476225, 48)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C38H46N6O7S/c1-5-27-20-38(27,35(47)42-52(49,50)30-18-19-30)41-33(45)31-22-43(28-16-14-26(15-17-28)25-12-10-24(21-39)11-13-25)23-44(31)34(46)32(37(2,3)4)40-36(48)51-29-8-6-7-9-29/h5,10-17,27,29-32H,1,6-9,18-20,22-23H2,2-4H3,(H,40,48)(H,41,45)(H,42,47)/t27-,31+,32-,38-/m1/s1
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n/an/a 28n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97757
PNG
(US8476225, 18)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C31H42ClN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-13-14-22)34-26(38)24-17-36(48(44,45)23-12-8-9-20(32)15-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-10-6-7-11-21/h5,8-9,12,15,19,21-22,24-25H,1,6-7,10-11,13-14,16-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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n/an/a 28n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97754
PNG
(US8476225, 15)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C31H42BrN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-13-14-22)34-26(38)24-17-36(48(44,45)23-12-8-9-20(32)15-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-10-6-7-11-21/h5,8-9,12,15,19,21-22,24-25H,1,6-7,10-11,13-14,16-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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n/an/a 32n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97779
PNG
(US8476225, 40)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C37H46FN5O7S/c1-5-24-20-37(24,34(46)41-51(48,49)27-18-19-27)40-32(44)30-21-42(25-16-14-23(15-17-25)28-12-8-9-13-29(28)38)22-43(30)33(45)31(36(2,3)4)39-35(47)50-26-10-6-7-11-26/h5,8-9,12-17,24,26-27,30-31H,1,6-7,10-11,18-22H2,2-4H3,(H,39,47)(H,40,44)(H,41,46)/t24-,30+,31-,37-/m1/s1
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n/an/a 34n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97780
PNG
(US8476225, 41)
Show SMILES Cc1ccccc1-c1ccc(cc1)N1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C38H49N5O7S/c1-6-26-21-38(26,35(46)41-51(48,49)29-19-20-29)40-33(44)31-22-42(27-17-15-25(16-18-27)30-14-10-7-11-24(30)2)23-43(31)34(45)32(37(3,4)5)39-36(47)50-28-12-8-9-13-28/h6-7,10-11,14-18,26,28-29,31-32H,1,8-9,12-13,19-23H2,2-5H3,(H,39,47)(H,40,44)(H,41,46)/t26-,31+,32-,38-/m1/s1
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n/an/a 39n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307515
PNG
(US10150740, Example 11)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(C)(C)CO
Show InChI InChI=1S/C23H30N2O6/c1-14(2)9-24-10-15-6-21(31-13-23(3,4)12-26)20(30-5)7-16(15)18-8-19(27)17(22(28)29)11-25(18)24/h6-8,11,14,26H,9-10,12-13H2,1-5H3,(H,28,29)
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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97783
PNG
(US8476225, 44)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccsc1 |r|
Show InChI InChI=1S/C35H45N5O7S2/c1-5-24-18-35(24,32(43)38-49(45,46)27-14-15-27)37-30(41)28-19-39(25-12-10-22(11-13-25)23-16-17-48-20-23)21-40(28)31(42)29(34(2,3)4)36-33(44)47-26-8-6-7-9-26/h5,10-13,16-17,20,24,26-29H,1,6-9,14-15,18-19,21H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t24-,28+,29-,35-/m1/s1
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n/an/a 40n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97768
PNG
(US8476225, 29)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C31H42BrN5O7S/c1-5-19-16-31(19,28(40)35-45(42,43)23-14-15-23)34-26(38)24-17-36(21-12-10-20(32)11-13-21)18-37(24)27(39)25(30(2,3)4)33-29(41)44-22-8-6-7-9-22/h5,10-13,19,22-25H,1,6-9,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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n/an/a 41n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307512
PNG
(US10150740, Example 8)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCC1CCOCC1
Show InChI InChI=1S/C24H30N2O6/c1-15(2)11-25-12-17-8-23(32-14-16-4-6-31-7-5-16)22(30-3)9-18(17)20-10-21(27)19(24(28)29)13-26(20)25/h8-10,13,15-16H,4-7,11-12,14H2,1-3H3,(H,28,29)
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50158837
PNG
(4-(3'',5''-Dichloro-2''-cyano-biphenyl-3-yl)-2,4-d...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(c1)-c1cc(Cl)cc(Cl)c1C#N
Show InChI InChI=1S/C17H9Cl2NO4/c18-11-5-12(13(8-20)14(19)6-11)9-2-1-3-10(4-9)15(21)7-16(22)17(23)24/h1-6H,7H2,(H,23,24)
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n/an/a 45n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97782
PNG
(US8476225, 43)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C37H46FN5O7S/c1-5-25-20-37(25,34(46)41-51(48,49)29-18-19-29)40-32(44)30-21-42(27-16-12-24(13-17-27)23-10-14-26(38)15-11-23)22-43(30)33(45)31(36(2,3)4)39-35(47)50-28-8-6-7-9-28/h5,10-17,25,28-31H,1,6-9,18-22H2,2-4H3,(H,39,47)(H,40,44)(H,41,46)/t25-,30+,31-,37-/m1/s1
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n/an/a 45n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307518
PNG
(US10150740, Example 14)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H39N3O7/c1-18(2)15-30-16-19-12-25(37-11-9-7-8-10-29-27(35)38-28(3,4)5)24(36-6)13-20(19)22-14-23(32)21(26(33)34)17-31(22)30/h12-14,17-18H,7-11,15-16H2,1-6H3,(H,29,35)(H,33,34)
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n/an/a 47n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307510
PNG
(US10150740, Example 6)
Show SMILES COCCCOc1cc2CN(CC(C)C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C22H28N2O6/c1-14(2)11-23-12-15-8-21(30-7-5-6-28-3)20(29-4)9-16(15)18-10-19(25)17(22(26)27)13-24(18)23/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,26,27)
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n/an/a 53n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97742
PNG
(US8476225, 3)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H45N5O9S/c1-5-22-17-33(22,29(41)36-48(44,45)24-15-16-24)35-27(39)25-18-37(31(43)46-19-21-11-7-6-8-12-21)20-38(25)28(40)26(32(2,3)4)34-30(42)47-23-13-9-10-14-23/h5-8,11-12,22-26H,1,9-10,13-20H2,2-4H3,(H,34,42)(H,35,39)(H,36,41)/t22-,25+,26-,33-/m1/s1
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n/an/a 57n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125376
PNG
(CHEMBL275290 | {(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C33H49F2N7O8/c1-5-19(4)27(42-30(47)22(13-18(2)3)40-31(48)24-16-36-11-12-37-24)32(49)41-23(14-20-9-7-6-8-10-20)29(46)39-21(15-25(34)35)28(45)33(50)38-17-26(43)44/h11-12,16,18-23,25,27H,5-10,13-15,17H2,1-4H3,(H,38,50)(H,39,46)(H,40,48)(H,41,49)(H,42,47)(H,43,44)/t19-,21-,22-,23-,27-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
More data for this
Ligand-Target Pair
Genome polyprotein [1027-1657]


(Hepatitis C virus genotype 1a (isolate 1) (HCV))		BDBM97766
PNG
(US8476225, 27)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C31H44N6O9S2/c1-5-20-17-31(20,28(40)35-47(42,43)23-15-16-23)33-26(38)24-18-36(48(44,45)34-21-11-7-6-8-12-21)19-37(24)27(39)25(30(2,3)4)32-29(41)46-22-13-9-10-14-22/h5-8,11-12,20,22-25,34H,1,9-10,13-19H2,2-4H3,(H,32,41)(H,33,38)(H,35,40)/t20-,24+,25-,31-/m1/s1
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n/an/a 61n/an/an/an/a7.537



Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.

US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
PDB

UniProtKB/SwissProt

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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 64n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...

J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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