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Compile Data Set for Download or QSAR

Found 1497 hits with Last Name = 'nilsson' and Initial = 'k'   
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)		BDBM123407
PNG
(US8741926, 91)
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(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H46N6O7S2/c1-21(2)28-20-51-34(40-28)27-17-31(26-13-14-30(49-4)22(3)32(26)39-27)50-24-16-29-33(44)41-37(35(45)42-52(47,48)25-11-12-25)18-23(37)10-8-6-5-7-9-15-38-36(46)43(29)19-24/h8,10,13-14,17,20-21,23-25,29H,5-7,9,11-12,15-16,18-19H2,1-4H3,(H,38,46)(H,41,44)(H,42,45)/b10-8-/t23-,24-,29+,37-/m1/s1
PDB
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UniProtKB/TrEMBL

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US Patent
 0.0500 -59.8n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
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
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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)		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
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US Patent
 0.100 -58.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
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
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 0.100 -58.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123411
PNG
(US8741926, 56)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/C3C[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
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US Patent
 0.100 -58.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
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
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 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

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 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)		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

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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)		BDBM124107
PNG
(US8754105, 23)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r,c:21|
Show InChI InChI=1S/C35H38N4O8S/c1-45-24-12-15-27-29(17-24)36-28(22-9-5-4-6-10-22)19-31(27)47-25-18-30-32(40)37-35(33(41)38-48(43,44)26-13-14-26)20-23(35)11-7-2-3-8-16-46-34(42)39(30)21-25/h4-7,9-12,15,17,19,23,25-26,30H,2-3,8,13-14,16,18,20-21H2,1H3,(H,37,40)(H,38,41)/b11-7-/t23-,25-,30+,35-/m1/s1
PDB

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US Patent
 0.200 -56.3n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
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
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 0.25 -55.7n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
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

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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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 0.300 -55.3n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
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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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)		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
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US Patent
 0.5 -54.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus)		BDBM124112
PNG
(US8754105, 25)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r,c:22|
Show InChI InChI=1S/C36H40N4O8S/c1-46-25-13-16-28-30(18-25)37-29(23-10-6-5-7-11-23)20-32(28)48-26-19-31-33(41)38-36(34(42)39-49(44,45)27-14-15-27)21-24(36)12-8-3-2-4-9-17-47-35(43)40(31)22-26/h5-8,10-13,16,18,20,24,26-27,31H,2-4,9,14-15,17,19,21-22H2,1H3,(H,38,41)(H,39,42)/b12-8-/t24-,26-,31+,36-/m1/s1
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 2.40 -50.0n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24198
PNG
(3-aminopropylphosphinic derivative, (R)-8 | [(2R)-...)
Show SMILES CP(O)(=O)C[C@H](F)CN |r|
Show InChI InChI=1S/C4H11FNO2P/c1-9(7,8)3-4(5)2-6/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
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 4.30 -47.3n/an/a 14n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
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)		BDBM123408
PNG
(US8741926, 55)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/C3C[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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 5 -48.2n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24195
PNG
(3-aminopropylphosphinic derivative, (R)-7 | AZD335...)
Show SMILES NC[C@@H](F)CP(O)=O |r|
Show InChI InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
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 5.10 -46.9n/an/a 8.64n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
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
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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
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
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 9.40 -46.6n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24193
PNG
((3-amino-2-fluoropropyl)phosphinic acid | 3-aminop...)
Show SMILES NCC(F)CP(O)=O
Show InChI InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)
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 10 -45.2n/an/a 15n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24196
PNG
((3-amino-2-fluoropropyl)(methyl)phosphinic acid | ...)
Show SMILES CP(O)(=O)CC(F)CN
Show InChI InChI=1S/C4H11FNO2P/c1-9(7,8)3-4(5)2-6/h4H,2-3,6H2,1H3,(H,7,8)
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 14 -44.4n/an/a 23n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24184
PNG
((3-aminopropyl)phosphinic acid | 3-aminopropylphos...)
Show SMILES NCCCP(O)=O
Show InChI InChI=1S/C3H10NO2P/c4-2-1-3-7(5)6/h7H,1-4H2,(H,5,6)
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 15 -44.2n/an/a 19n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24185
PNG
((3-aminopropyl)(methyl)phosphinic acid | 3-Apmpa |...)
Show SMILES CP(O)(=O)CCCN
Show InChI InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)
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 33 -42.3n/an/a 41n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus)		BDBM124111
PNG
(US8754105, 24)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)cc(nc2c1)-c1ccccc1 |r,c:22|
Show InChI InChI=1S/C33H35N3O7/c1-41-23-13-14-25-27(16-23)34-26(21-10-6-5-7-11-21)18-29(25)43-24-17-28-30(37)35-33(31(38)39)19-22(33)12-8-3-2-4-9-15-42-32(40)36(28)20-24/h5-8,10-14,16,18,22,24,28H,2-4,9,15,17,19-20H2,1H3,(H,35,37)(H,38,39)/b12-8-/t22-,24-,28+,33-/m1/s1
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 40 -42.9n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124110
PNG
(US8754105, 17)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)nc(Cl)cc2c1 |r,c:21|
Show InChI InChI=1S/C29H33ClN4O8S/c1-40-19-7-10-22-17(12-19)13-24(30)31-26(22)42-20-14-23-25(35)32-29(27(36)33-43(38,39)21-8-9-21)15-18(29)6-4-2-3-5-11-41-28(37)34(23)16-20/h4,6-7,10,12-13,18,20-21,23H,2-3,5,8-9,11,14-16H2,1H3,(H,32,35)(H,33,36)/b6-4-/t18-,20-,23+,29-/m1/s1
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 43 -42.8n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24191
PNG
((3-amino-2-oxopropyl)phosphinic acid | (3-amino-2-...)
Show SMILES NCC(=O)CP(O)=O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h8H,1-2,4H2,(H,6,7)
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 48 -41.4n/an/a 81n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24186
PNG
((3-amino-2-hydroxypropyl)phosphinic acid | 3-amino...)
Show SMILES NCC(=O)CP(O)O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h6-7H,1-2,4H2
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 50 -41.3n/an/a 130n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24194
PNG
(3-aminopropylphosphinic derivative, (S)-7 | [(2S)-...)
Show SMILES NC[C@H](F)CP(O)=O |r|
Show InChI InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
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 70 -40.4n/an/a 250n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24186
PNG
((3-amino-2-hydroxypropyl)phosphinic acid | 3-amino...)
Show SMILES NCC(=O)CP(O)O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h6-7H,1-2,4H2
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 94 -39.7n/an/a 220n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24189
PNG
(3-aminopropylphosphinic derivative, (R)-4 | 3-amin...)
Show SMILES CP(O)(O)CC(=O)CN
Show InChI InChI=1S/C4H12NO3P/c1-9(7,8)3-4(6)2-5/h7-9H,2-3,5H2,1H3
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 180 -38.1n/an/a 150n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24192
PNG
((3-amino-2-oxopropyl)(methyl)phosphinic acid | (3-...)
Show SMILES CP(O)(=O)CC(=O)CN
Show InChI InChI=1S/C4H10NO3P/c1-9(7,8)3-4(6)2-5/h2-3,5H2,1H3,(H,7,8)
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 200 -37.9n/an/a 270n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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 220 -37.6n/an/a 750n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24197
PNG
(3-aminopropylphosphinic derivative, (S)-8 | [(2S)-...)
Show SMILES CP(O)(=O)C[C@@H](F)CN |r|
Show InChI InChI=1S/C4H11FNO2P/c1-9(7,8)3-4(5)2-6/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
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 480 -35.7n/an/a 1.70E+3n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24189
PNG
(3-aminopropylphosphinic derivative, (R)-4 | 3-amin...)
Show SMILES CP(O)(O)CC(=O)CN
Show InChI InChI=1S/C4H12NO3P/c1-9(7,8)3-4(6)2-5/h7-9H,2-3,5H2,1H3
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 840 -34.3n/an/a 600n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123409
PNG
(US8741926, 81)
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)=O)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:21|
Show InChI InChI=1S/C35H42N4O6S/c1-19(2)27-18-46-33(38-27)26-16-29(23-11-12-28(44-4)20(3)30(23)37-26)45-22-14-24-25(15-22)32(41)39-35(34(42)43)17-21(35)10-8-6-5-7-9-13-36-31(24)40/h8,10-12,16,18-19,21-22,24-25H,5-7,9,13-15,17H2,1-4H3,(H,36,40)(H,39,41)(H,42,43)/b10-8-/t21-,22+,24-,25-,35-/m1/s1
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 1.00E+3 -34.8n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124109
PNG
(US8754105, 16)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)nc(Cl)cc2c1 |r,c:21|
Show InChI InChI=1S/C26H28ClN3O7/c1-35-17-7-8-19-15(10-17)11-21(27)28-23(19)37-18-12-20-22(31)29-26(24(32)33)13-16(26)6-4-2-3-5-9-36-25(34)30(20)14-18/h4,6-8,10-11,16,18,20H,2-3,5,9,12-14H2,1H3,(H,29,31)(H,32,33)/b6-4-/t16-,18-,20+,26-/m1/s1
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 1.00E+3 -34.8n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124108
PNG
(US8754105, 22)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)cc(nc2c1)-c1ccccc1 |r,c:21|
Show InChI InChI=1S/C32H33N3O7/c1-40-22-12-13-24-26(15-22)33-25(20-9-5-4-6-10-20)17-28(24)42-23-16-27-29(36)34-32(30(37)38)18-21(32)11-7-2-3-8-14-41-31(39)35(27)19-23/h4-7,9-13,15,17,21,23,27H,2-3,8,14,16,18-19H2,1H3,(H,34,36)(H,37,38)/b11-7-/t21-,23-,27+,32-/m1/s1
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 1.07E+3 -34.6n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid (GABA) B receptor 1/type B receptor subunit 2 [41-940]


(Rattus norvegicus (rat))		BDBM24186
PNG
((3-amino-2-hydroxypropyl)phosphinic acid | 3-amino...)
Show SMILES NCC(=O)CP(O)O
Show InChI InChI=1S/C3H8NO3P/c4-1-3(5)2-8(6)7/h6-7H,1-2,4H2
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 2.10E+3 -32.1n/an/a 1.10E+3n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...

J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50424479
PNG
(CHEMBL2316376)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C28H30N6O3/c1-37-25-14-13-24(26(32-25)28(36)29-17-19-7-3-2-4-8-19)31-27(35)23-12-11-20(18-34-16-15-30-33-34)21-9-5-6-10-22(21)23/h5-6,9-16,19H,2-4,7-8,17-18H2,1H3,(H,29,36)(H,31,35)
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n/an/a 0.850n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis

J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50424491
PNG
(CHEMBL2316377)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCC1
Show InChI InChI=1S/C26H26N6O3/c1-35-23-12-11-22(24(30-23)26(34)27-15-17-5-4-6-17)29-25(33)21-10-9-18(16-32-14-13-28-31-32)19-7-2-3-8-20(19)21/h2-3,7-14,17H,4-6,15-16H2,1H3,(H,27,34)(H,29,33)
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n/an/a 0.970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis

J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))		BDBM50433276
PNG
(CHEMBL2376316)
Show SMILES CCC1(CC)CNc2ccc(cc2C(=O)N1)S(=O)(=O)Nc1ccc(F)cc1F
Show InChI InChI=1S/C19H21F2N3O3S/c1-3-19(4-2)11-22-16-8-6-13(10-14(16)18(25)23-19)28(26,27)24-17-7-5-12(20)9-15(17)21/h5-10,22,24H,3-4,11H2,1-2H3,(H,23,25)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins b...

Bioorg Med Chem Lett 23: 2721-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.084
BindingDB Entry DOI: 10.7270/Q2GB25DM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50424478
PNG
(CHEMBL2316378)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C27H28N6O4/c1-36-24-9-8-23(25(31-24)27(35)28-16-18-10-14-37-15-11-18)30-26(34)22-7-6-19(17-33-13-12-29-32-33)20-4-2-3-5-21(20)22/h2-9,12-13,18H,10-11,14-17H2,1H3,(H,28,35)(H,30,34)
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis

J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264225
PNG
((2R)-3-methoxy-N- (3-{2-[(3-methoxy- 1-methyl-1H-p...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C |r|
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n/an/a<3n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM489170
PNG
((R)-2-((R)-2,4- dimethylpiperazin-1- yl)-N-(3-(5-f...)
Show SMILES CC[C@@H](N1CCN(C)C[C@@H]1C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cccc(c2F)S(C)(=O)=O)ncc1F |r|
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n/an/a<3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM489168
PNG
((R)-2-((R)-2,4- dimethylpiperazin-1- yl)-N-(3-(2-(...)
Show SMILES CC[C@@H](N1CCN(C)C[C@@H]1C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cccc(c2F)S(C)(=O)=O)ncc1C |r|
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n/an/a<3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM489165
PNG
((R)-2-((R)-2,4- dimethylpiperazin-1- yl)-N-(3-(2-(...)
Show SMILES C[C@@H](N1CCN(C)C[C@H]1C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cccc(c2F)S(C)(=O)=O)ncc1C |r|
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n/an/a 3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM489073
PNG
((R)-N-(3-(5-fluoro-2- ((2-fluoro-3- (methylsulfony...)
Show SMILES COC[C@@H](N1CCCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cccc(c2F)S(C)(=O)=O)ncc1F |r|
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n/an/a<3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
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