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Compile Data Set for Download or QSAR

Found 897 hits with Last Name = 'rigollier' and Initial = 'p'   
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
Renin


(Homo sapiens (Human))		BDBM18313
PNG
((2R,4S,5S,7S)-5-amino-N-(2-acetamidoethyl)-4-hydro...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C27H47N3O6/c1-18(2)22(15-21-8-9-25(35-6)26(16-21)36-13-7-12-34-5)17-23(28)24(32)14-19(3)27(33)30-11-10-29-20(4)31/h8-9,16,18-19,22-24,32H,7,10-15,17,28H2,1-6H3,(H,29,31)(H,30,33)/t19-,22+,23+,24+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM110357
PNG
(US8613914, 125 | US9206232, 129)
Show SMILES CCN1CCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C1(C)CCOCC1 |r|
Show InChI InChI=1S/C45H71N7O8S/c1-6-31-27-45(31,40(57)49-61(58,59)51-23-11-12-24-51)48-37(54)33-28-44(41(3,4)43(44)18-14-19-43)29-52(33)39(56)35(42(5)20-25-60-26-21-42)47-38(55)34(30-15-9-8-10-16-30)46-36(53)32-17-13-22-50(32)7-2/h6,30-35H,1,7-29H2,2-5H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)/t31-,32+,33+,34+,35-,44-,45-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Novartis AG

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM196124
PNG
(US9206232, 125)
Show SMILES CC(C)N1CCC[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)N1CCCC1)C(C)(C)C21CCC1)C1(C)CCOCC1 |r|
Show InChI InChI=1S/C46H73N7O8S/c1-7-32-27-46(32,41(58)50-62(59,60)51-22-11-12-23-51)49-38(55)34-28-45(42(4,5)44(45)18-14-19-44)29-53(34)40(57)36(43(6)20-25-61-26-21-43)48-39(56)35(31-15-9-8-10-16-31)47-37(54)33-17-13-24-52(33)30(2)3/h7,30-36H,1,8-29H2,2-6H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t32-,33+,34+,35+,36-,45-,46-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Novartis AG

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18288
PNG
((2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C |r|
Show InChI InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-6)26(17-21)35-14-8-13-33-5)18-23(28)24(30)15-20(3)27(31)29-11-7-12-32-4/h9-10,17,19-20,22-24,30H,7-8,11-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18342
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C31H55N3O6/c1-22(2)25(18-24-8-9-29(38-6)30(19-24)40-15-7-14-37-5)20-27(32)28(35)21-26(23(3)4)31(36)33-10-11-34-12-16-39-17-13-34/h8-9,19,22-23,25-28,35H,7,10-18,20-21,32H2,1-6H3,(H,33,36)/t25-,26-,27-,28-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18337
PNG
((2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-2-(methylcar...)
Show SMILES CNC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C |r|
Show InChI InChI=1S/C31H55N3O6/c1-20(2)23(15-22-11-12-27(39-9)28(16-22)40-14-10-13-38-8)17-25(32)26(35)18-24(21(3)4)29(36)34-19-31(5,6)30(37)33-7/h11-12,16,20-21,23-26,35H,10,13-15,17-19,32H2,1-9H3,(H,33,37)(H,34,36)/t23-,24-,25-,26-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18278
PNG
((2R,4S,5S,7S)-5-amino-7-{[3-(benzyloxy)-4-methoxyp...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C |r|
Show InChI InChI=1S/C30H46N2O4/c1-6-7-15-32-30(34)22(4)16-27(33)26(31)19-25(21(2)3)17-24-13-14-28(35-5)29(18-24)36-20-23-11-9-8-10-12-23/h8-14,18,21-22,25-27,33H,6-7,15-17,19-20,31H2,1-5H3,(H,32,34)/t22-,25+,26+,27+/m1/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18340
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@@H]2CCC(=O)N2)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H51N3O6/c1-19(2)22(14-21-8-10-27(38-6)28(15-21)39-13-7-12-37-5)16-25(31)26(34)17-24(20(3)4)30(36)32-18-23-9-11-29(35)33-23/h8,10,15,19-20,22-26,34H,7,9,11-14,16-18,31H2,1-6H3,(H,32,36)(H,33,35)/t22-,23-,24-,25-,26-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18344
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)N2CCOCC2)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C33H59N3O6/c1-23(2)26(18-25-10-11-30(40-8)31(19-25)42-15-9-14-39-7)20-28(34)29(37)21-27(24(3)4)32(38)35-22-33(5,6)36-12-16-41-17-13-36/h10-11,19,23-24,26-29,37H,9,12-18,20-22,34H2,1-8H3,(H,35,38)/t26-,27-,28-,29-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuropeptide Y receptor type 5


(Homo sapiens (Human))		BDBM50089055
PNG
(CHEMBL273811 | N*2*-(4-Ethanesulfonylmethyl-phenyl...)
Show SMILES CCS(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
Show InChI InChI=1S/C23H22N4O2S/c1-2-30(28,29)16-17-12-14-19(15-13-17)25-23-26-21-11-7-6-10-20(21)22(27-23)24-18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H2,24,25,26,27)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells

Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18323
PNG
((2S,4S,5S,7S)-5-amino-N-(3-carbamoylpropyl)-4-hydr...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C29H51N3O6/c1-19(2)22(15-21-10-11-26(37-6)27(16-21)38-14-8-13-36-5)17-24(30)25(33)18-23(20(3)4)29(35)32-12-7-9-28(31)34/h10-11,16,19-20,22-25,33H,7-9,12-15,17-18,30H2,1-6H3,(H2,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.700n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM18338
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C |r|
Show InChI InChI=1S/C30H53N3O6/c1-20(2)23(16-22-11-12-27(38-7)28(17-22)39-15-9-14-37-6)18-25(31)26(34)19-24(21(3)4)30(36)33-13-8-10-29(35)32-5/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,35)(H,33,36)/t23-,24-,25-,26-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18326
PNG
((2S,4S,5S,7S)-5-amino-N-[(1S)-1-carbamoylpropyl]-4...)
Show SMILES CC[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C29H51N3O6/c1-8-24(28(31)34)32-29(35)22(19(4)5)17-25(33)23(30)16-21(18(2)3)14-20-10-11-26(37-7)27(15-20)38-13-9-12-36-6/h10-11,15,18-19,21-25,33H,8-9,12-14,16-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t21-,22-,23-,24-,25-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18289
PNG
((2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(28)24(31)15-20(3)27(32)29-11-6-7-12-30/h9-10,17,19-20,22-24,30-31H,6-8,11-16,18,28H2,1-5H3,(H,29,32)/t20-,22+,23+,24+/m1/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Neuropeptide Y receptor type 5


(Homo sapiens (Human))		BDBM50089048
PNG
(CHEMBL18163 | N,N-Dimethyl-C-[4-(4-phenylamino-qui...)
Show SMILES CN(C)S(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
Show InChI InChI=1S/C23H23N5O2S/c1-28(2)31(29,30)16-17-12-14-19(15-13-17)25-23-26-21-11-7-6-10-20(21)22(27-23)24-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H2,24,25,26,27)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells

Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM196120
PNG
(US9206232, 77)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1 |r|
Show InChI InChI=1S/C44H73N7O7S/c1-10-30-26-44(30,39(56)48-59(57,58)50(12-3)13-4)47-36(53)32-27-43(41(8,9)42(43)23-19-24-42)28-51(32)38(55)34(40(5,6)7)46-37(54)33(29-20-15-14-16-21-29)45-35(52)31-22-17-18-25-49(31)11-2/h10,29-34H,1,11-28H2,2-9H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t30-,31+,32+,33?,34-,43-,44-/m1/s1
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Novartis AG

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Genome polyprotein


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

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18336
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)23(14-22-10-11-27(38-8)28(15-22)39-13-9-12-37-7)16-25(31)26(34)17-24(20(3)4)30(36)33-18-21(5)29(35)32-6/h10-11,15,19-21,23-26,34H,9,12-14,16-18,31H2,1-8H3,(H,32,35)(H,33,36)/t21-,23+,24+,25+,26+/m1/s1
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n/an/a 0.900n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM18334
PNG
((2S,4S,5S,7S)-5-amino-N-[(2R)-2-carbamoyl-2-methyl...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@@H](C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C29H51N3O6/c1-18(2)22(13-21-9-10-26(37-7)27(14-21)38-12-8-11-36-6)15-24(30)25(33)16-23(19(3)4)29(35)32-17-20(5)28(31)34/h9-10,14,18-20,22-25,33H,8,11-13,15-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t20-,22+,23+,24+,25+/m1/s1
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n/an/a 0.900n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


(Hepatitis C virus)		BDBM110309
PNG
(US8613914, 77)
Show SMILES CCN(CC)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1 |r|
Show InChI InChI=1S/C44H73N7O7S/c1-10-30-26-44(30,39(56)48-59(57,58)50(12-3)13-4)47-36(53)32-27-43(41(8,9)42(43)23-19-24-42)28-51(32)38(55)34(40(5,6)7)46-37(54)33(29-20-15-14-16-21-29)45-35(52)31-22-17-18-25-49(31)11-2/h10,29-34H,1,11-28H2,2-9H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t30-,31+,32+,33+,34-,43-,44-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18308
PNG
((2R,4S,5S,7S)-5-amino-N-(3-carbamoylpropyl)-4-hydr...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C27H47N3O6/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(31)14-19(3)27(33)30-11-6-8-26(29)32/h9-10,16,18-19,21-23,31H,6-8,11-15,17,28H2,1-5H3,(H2,29,32)(H,30,33)/t19-,21+,22+,23+/m1/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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



Novartis AG

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18304
PNG
(8-phenyl-octanecarboxamide peptidomimetic, 61 | me...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C28H48N2O7/c1-19(2)22(16-21-10-11-25(35-5)26(17-21)37-14-8-13-34-4)18-23(29)24(31)15-20(3)28(33)30-12-7-9-27(32)36-6/h10-11,17,19-20,22-24,31H,7-9,12-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17949
PNG
((2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C |r|
Show InChI InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuropeptide Y receptor type 5


(Homo sapiens (Human))		BDBM50145270
PNG
(CHEMBL81994 | {4-[(9-Fluoro-5,6-dihydro-4H-3-thia-...)
Show SMILES Fc1ccc2CCCc3sc(NCC4CCN(CC4)C(=O)C4CCOC4)nc3-c2c1
Show InChI InChI=1S/C23H28FN3O2S/c24-18-5-4-16-2-1-3-20-21(19(16)12-18)26-23(30-20)25-13-15-6-9-27(10-7-15)22(28)17-8-11-29-14-17/h4-5,12,15,17H,1-3,6-11,13-14H2,(H,25,26)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor

Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18350
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C31H55N3O5/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37/h12-13,15,20-21,24-27,35H,9-11,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36)/t24-,25-,26-,27-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18339
PNG
((2S,4S,5S,7S)-5-amino-N-[3-(dimethylcarbamoyl)prop...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCC(=O)N(C)C)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C31H55N3O6/c1-21(2)24(17-23-12-13-28(39-8)29(18-23)40-16-10-15-38-7)19-26(32)27(35)20-25(22(3)4)31(37)33-14-9-11-30(36)34(5)6/h12-13,18,21-22,24-27,35H,9-11,14-17,19-20,32H2,1-8H3,(H,33,37)/t24-,25-,26-,27-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18335
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES CNC(=O)[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)23(14-22-10-11-27(38-8)28(15-22)39-13-9-12-37-7)16-25(31)26(34)17-24(20(3)4)30(36)33-18-21(5)29(35)32-6/h10-11,15,19-21,23-26,34H,9,12-14,16-18,31H2,1-8H3,(H,32,35)(H,33,36)/t21-,23-,24-,25-,26-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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



Novartis AG

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18333
PNG
((2S,4S,5S,7S)-5-amino-N-[(2S)-2-carbamoyl-2-methyl...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@H](C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C29H51N3O6/c1-18(2)22(13-21-9-10-26(37-7)27(14-21)38-12-8-11-36-6)15-24(30)25(33)16-23(19(3)4)29(35)32-17-20(5)28(31)34/h9-10,14,18-20,22-25,33H,8,11-13,15-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t20-,22-,23-,24-,25-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18331
PNG
((2S,4S,5S,7S)-5-amino-N-[(2S)-1-carbamoylpropan-2-...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)N[C@@H](C)CC(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C29H51N3O6/c1-18(2)22(14-21-9-10-26(37-7)27(15-21)38-12-8-11-36-6)16-24(30)25(33)17-23(19(3)4)29(35)32-20(5)13-28(31)34/h9-10,15,18-20,22-25,33H,8,11-14,16-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t20-,22-,23-,24-,25-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM18322
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoylethyl)-4-hydro...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C28H49N3O6/c1-18(2)21(14-20-8-9-25(36-6)26(15-20)37-13-7-12-35-5)16-23(29)24(32)17-22(19(3)4)28(34)31-11-10-27(30)33/h8-9,15,18-19,21-24,32H,7,10-14,16-17,29H2,1-6H3,(H2,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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



Novartis AG

US Patent


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

US Patent US9206232 (2015)


BindingDB Entry DOI: 10.7270/Q2M0447H
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18321
PNG
((2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C |r|
Show InChI InChI=1S/C29H52N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,8-10,13-16,18-19,30H2,1-7H3,(H,31,33)/t23-,24-,25-,26-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...

J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Genome polyprotein


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



Novartis AG

US Patent


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

US Patent US8613914 (2013)


BindingDB Entry DOI: 10.7270/Q28C9TWW
More data for this
Ligand-Target Pair
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