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Patent code US8754106

Compile Data Set for Download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein


(Hepatitis C virus)		BDBM123410
PNG
(US8741926, 82 | US8754106, 82 | US8754106, 91)
Show SMILES COc1ccc2c(O[C@H]3C[C@@H]4[C@@H](C3)C(=O)N[C@@]3(C[C@H]3\C=C/CCCCCNC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:21|
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/b10-8-/t23-,24+,27-,28-,38-/m1/s1
PDB

UniProtKB/TrEMBL

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UniChem

Similars
US Patent
 0.0500n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124106
PNG
(US8754106, 56)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H44ClN5O7S2/c1-20(2)28-19-51-34(40-28)27-17-30(24-12-13-29(49-4)31(38)32(24)39-27)50-22-15-25-26(16-22)35(45)43(3)14-8-6-5-7-9-21-18-37(21,41-33(25)44)36(46)42-52(47,48)23-10-11-23/h7,9,12-13,17,19-23,25-26H,5-6,8,10-11,14-16,18H2,1-4H3,(H,41,44)(H,42,46)/b9-7-/t21-,22-,25-,26-,37-/m1/s1
PDB

UniProtKB/TrEMBL

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US Patent
 0.100n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123413
PNG
(US8741926, 94 | US8754106, 94)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C36H43ClN6O7S2/c1-20(2)26-19-51-33(40-26)25-16-29(24-12-13-28(49-3)30(37)31(24)39-25)50-22-15-27-32(44)41-36(34(45)42-52(47,48)23-10-11-23)17-21(36)9-7-5-4-6-8-14-38-35(46)43(27)18-22/h7,9,12-13,16,19-23,27H,4-6,8,10-11,14-15,17-18H2,1-3H3,(H,38,46)(H,41,44)(H,42,45)/b9-7-/t21-,22-,27+,36-/m1/s1
PDB

UniProtKB/TrEMBL

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US Patent
 0.100n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123415
PNG
(US8741926, 95 | US8754106, 95)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H45ClN6O7S2/c1-21(2)26-20-52-33(41-26)25-17-29(24-11-12-28(50-4)30(38)31(24)40-25)51-23-16-27-32(45)42-37(34(46)43-53(48,49)36(3)13-14-36)18-22(37)10-8-6-5-7-9-15-39-35(47)44(27)19-23/h8,10-12,17,20-23,27H,5-7,9,13-16,18-19H2,1-4H3,(H,39,47)(H,42,45)(H,43,46)/b10-8-/t22-,23-,27+,37-/m1/s1
PDB

UniProtKB/TrEMBL

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UniChem

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US Patent
 0.100n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123414
PNG
(US8741926, 48 | US8754106, 48)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C39H49N5O7S2/c1-22(2)30-21-52-35(41-30)29-19-32(26-12-13-31(50-6)23(3)33(26)40-29)51-25-17-27-28(18-25)36(46)44(5)16-10-8-7-9-11-24-20-39(24,42-34(27)45)37(47)43-53(48,49)38(4)14-15-38/h9,11-13,19,21-22,24-25,27-28H,7-8,10,14-18,20H2,1-6H3,(H,42,45)(H,43,47)/b11-9-/t24-,25-,27-,28-,39-/m1/s1
PDB

UniProtKB/TrEMBL

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US Patent
 0.25n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123412
PNG
(US8741926, 57 | US8754106, 57)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C38H46ClN5O7S2/c1-21(2)28-20-52-34(41-28)27-18-30(24-11-12-29(50-5)31(39)32(24)40-27)51-23-16-25-26(17-23)35(46)44(4)15-9-7-6-8-10-22-19-38(22,42-33(25)45)36(47)43-53(48,49)37(3)13-14-37/h8,10-12,18,20-23,25-26H,6-7,9,13-17,19H2,1-5H3,(H,42,45)(H,43,47)/b10-8-/t22-,23-,25-,26-,38-/m1/s1
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US Patent
 0.300n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


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

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MCE
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UniChem

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US Patent
 0.5n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124105
PNG
(US8754106, 55)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C34H39ClN4O6S/c1-18(2)25-17-46-31(37-25)24-15-27(21-10-11-26(44-4)28(35)29(21)36-24)45-20-13-22-23(14-20)32(41)39(3)12-8-6-5-7-9-19-16-34(19,33(42)43)38-30(22)40/h7,9-11,15,17-20,22-23H,5-6,8,12-14,16H2,1-4H3,(H,38,40)(H,42,43)/b9-7-/t19-,20-,22-,23-,34-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123410
PNG
(US8741926, 82 | US8754106, 82 | US8754106, 91)
Show SMILES COc1ccc2c(O[C@H]3C[C@@H]4[C@@H](C3)C(=O)N[C@@]3(C[C@H]3\C=C/CCCCCNC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:21|
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/b10-8-/t23-,24+,27-,28-,38-/m1/s1
PDB

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 9.40n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%