Found 56 hits with Last Name = 'lim' and Initial = 'jl' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243173
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34) | PDB
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| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210360
(CHEMBL234096 | N-(2-((4-cyano-4-(2-(trifluoromethy...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1C(F)(F)F |(-8.05,-29.89,;-6.71,-30.66,;-5.95,-29.33,;-7.48,-31.99,;-5.38,-31.43,;-5.38,-32.96,;-6.71,-33.73,;-4.06,-33.75,;-4.05,-35.29,;-5.39,-36.06,;-5.39,-37.6,;-4.05,-38.36,;-2.73,-37.6,;-2.73,-36.06,;-1.41,-35.27,;-.08,-34.5,;1.27,-35.25,;1.28,-36.8,;2.61,-37.57,;3.96,-36.77,;3.94,-35.22,;2.59,-34.47,;5.36,-36.1,;6.75,-35.44,;4.51,-38.19,;6.05,-38.2,;6.81,-39.54,;6.03,-40.87,;4.48,-40.86,;3.73,-39.52,;2.19,-39.5,;.65,-39.51,;2.13,-37.97,;2.26,-41.04,)| Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-6-3-11-31-20(18)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-5-17(16)23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34) | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210361
(CHEMBL234097 | N-(2-((4-cyano-4-(2-(trifluoromethy...)Show SMILES FC(F)(F)c1ccccc1C1(CCC(CNc2ncccc2NC(=O)c2ccno2)CC1)C#N |(22.56,-44.3,;24.1,-44.29,;24.04,-42.76,;24.17,-45.83,;25.64,-44.31,;26.4,-45.64,;27.94,-45.66,;28.72,-44.32,;27.96,-42.99,;26.42,-42.98,;25.87,-41.55,;24.52,-42.35,;23.19,-41.58,;23.18,-40.04,;21.83,-39.28,;20.5,-40.06,;19.18,-40.84,;19.18,-42.39,;17.86,-43.15,;16.52,-42.38,;16.52,-40.84,;17.86,-40.07,;17.85,-38.53,;16.52,-37.75,;15.19,-38.51,;16.52,-36.21,;17.76,-35.31,;17.29,-33.85,;15.75,-33.85,;15.28,-35.31,;24.5,-39.26,;25.85,-40.01,;27.27,-40.88,;28.66,-40.23,)| Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-5-2-1-4-17(18)23(15-28)10-7-16(8-11-23)14-30-21-19(6-3-12-29-21)32-22(33)20-9-13-31-34-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,29,30)(H,32,33) | PDB
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| Article
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243301
(CHEMBL454085 | Tetrahydrofuran-2-ylmethyl 4-{[(2-b...)Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1)OCC1CCCO1 Show InChI InChI=1S/C25H24N2O6S/c28-24(18-7-2-1-3-8-18)22-10-4-5-11-23(22)27-34(30,31)21-14-12-19(13-15-21)26-25(29)33-17-20-9-6-16-32-20/h1-5,7-8,10-15,20,27H,6,9,16-17H2,(H,26,29) | PDB
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| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243174
(CHEMBL488662 | N-(2-Benzoylphenyl)-4-[({[3-(3-fluo...)Show SMILES FC1CCCN(CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)C1 Show InChI InChI=1S/C28H31FN4O4S/c29-22-10-6-18-33(20-22)19-7-17-30-28(35)31-23-13-15-24(16-14-23)38(36,37)32-26-12-5-4-11-25(26)27(34)21-8-2-1-3-9-21/h1-5,8-9,11-16,22,32H,6-7,10,17-20H2,(H2,30,31,35) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243302
(CHEMBL454086 | Tetrahydrofuran-2-ylmethyl[4-({[2-(...)Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccn1)OCC1CCCO1 Show InChI InChI=1S/C24H23N3O6S/c28-23(22-9-3-4-14-25-22)20-7-1-2-8-21(20)27-34(30,31)19-12-10-17(11-13-19)26-24(29)33-16-18-6-5-15-32-18/h1-4,7-14,18,27H,5-6,15-16H2,(H,26,29) | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243302
(CHEMBL454086 | Tetrahydrofuran-2-ylmethyl[4-({[2-(...)Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccn1)OCC1CCCO1 Show InChI InChI=1S/C24H23N3O6S/c28-23(22-9-3-4-14-25-22)20-7-1-2-8-21(20)27-34(30,31)19-12-10-17(11-13-19)26-24(29)33-16-18-6-5-15-32-18/h1-4,7-14,18,27H,5-6,15-16H2,(H,26,29) | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210370
(CHEMBL388031 | N-(2-((4-cyano-4-(2,3-difluoropheny...)Show SMILES Fc1cccc(c1F)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N |(1.61,-8.98,;2.34,-7.63,;3.88,-7.58,;4.61,-6.23,;3.79,-4.92,;2.26,-4.96,;1.52,-6.32,;-.02,-6.37,;1.45,-3.66,;.09,-4.47,;-1.23,-3.7,;-1.25,-2.15,;-2.6,-1.39,;-3.92,-2.17,;-5.25,-2.95,;-5.25,-4.5,;-6.58,-5.27,;-7.92,-4.5,;-7.92,-2.95,;-6.58,-2.18,;-6.59,-.64,;-7.92,.14,;-9.25,-.63,;-7.92,1.68,;-9.25,2.44,;-10.59,3.21,;-8.49,3.78,;-10.02,1.11,;.08,-1.37,;1.42,-2.12,;2.72,-2.79,;3.98,-1.92,)| Show InChI InChI=1S/C22H21F5N4O/c23-16-4-1-3-15(19(16)24)21(13-28)8-6-14(7-9-21)12-30-20-17(5-2-10-29-20)31-18(32)11-22(25,26)27/h1-5,10,14H,6-9,11-12H2,(H,29,30)(H,31,32) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243345
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1 Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30) | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243345
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1 Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30) | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243227
(CHEMBL487876 | N-(2-Benzoyl-phenyl)-4-[3-(3-morpho...)Show SMILES O=C(NCCCN1CCOCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C27H30N4O5S/c32-26(21-7-2-1-3-8-21)24-9-4-5-10-25(24)30-37(34,35)23-13-11-22(12-14-23)29-27(33)28-15-6-16-31-17-19-36-20-18-31/h1-5,7-14,30H,6,15-20H2,(H2,28,29,33) | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210364
(CHEMBL233887 | N-(2-((4-cyano-4-(2-(trifluorometho...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1OC(F)(F)F |(20.88,-14.74,;22.21,-15.51,;22.98,-14.17,;21.45,-16.84,;23.55,-16.28,;23.55,-17.82,;22.21,-18.59,;24.87,-18.6,;24.89,-20.14,;23.55,-20.91,;23.55,-22.46,;24.89,-23.23,;26.22,-22.46,;26.22,-20.91,;27.54,-20.13,;28.87,-19.35,;30.22,-20.11,;30.24,-21.66,;31.56,-22.43,;32.92,-21.62,;32.9,-20.08,;31.55,-19.33,;34.21,-20.78,;35.49,-19.92,;33.7,-22.94,;35.23,-22.95,;36.01,-24.27,;35.24,-25.61,;33.7,-25.61,;32.92,-24.28,;31.38,-24.28,;30.69,-25.67,;29.91,-26.99,;32.05,-26.4,;29.34,-24.94,)| Show InChI InChI=1S/C23H22F6N4O2/c24-22(25,26)12-19(34)33-17-5-3-11-31-20(17)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-6-18(16)35-23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34) | PDB
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| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210363
(CHEMBL233886 | N-(2-((4-(2-chlorophenyl)-4-cyanocy...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1Cl |(4.04,-13.65,;5.38,-14.42,;6.15,-13.09,;4.62,-15.75,;6.71,-15.19,;6.71,-16.73,;5.38,-17.49,;8.04,-17.51,;8.05,-19.05,;6.71,-19.81,;6.71,-21.36,;8.05,-22.13,;9.38,-21.36,;9.38,-19.81,;10.71,-19.03,;12.04,-18.25,;13.38,-19.01,;13.4,-20.56,;14.72,-21.33,;16.08,-20.52,;16.06,-18.98,;14.71,-18.23,;17.34,-19.63,;18.59,-18.74,;16.15,-22.05,;17.5,-22.77,;17.57,-24.31,;16.27,-25.12,;14.91,-24.41,;14.84,-22.87,;13.47,-22.16,)| Show InChI InChI=1S/C22H22ClF3N4O/c23-17-5-2-1-4-16(17)21(14-27)9-7-15(8-10-21)13-29-20-18(6-3-11-28-20)30-19(31)12-22(24,25)26/h1-6,11,15H,7-10,12-13H2,(H,28,29)(H,30,31) | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210371
(CHEMBL388030 | N-(2-((4-cyano-4-(3-fluorophenyl)cy...)Show SMILES Fc1cccc(c1)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N |(20.86,-36.92,;21.64,-35.6,;23.18,-35.6,;23.96,-34.29,;23.2,-32.94,;21.66,-32.93,;20.87,-34.25,;20.9,-31.59,;19.54,-32.41,;18.22,-31.64,;18.21,-30.09,;16.86,-29.33,;15.53,-30.11,;14.2,-30.89,;14.2,-32.44,;12.87,-33.21,;11.53,-32.44,;11.53,-30.89,;12.88,-30.12,;12.87,-28.58,;11.54,-27.8,;10.21,-28.57,;11.54,-26.26,;10.21,-25.49,;8.87,-24.72,;10.98,-24.16,;9.44,-26.83,;19.53,-29.3,;20.88,-30.06,;22.27,-30.89,;23.63,-30.18,)| Show InChI InChI=1S/C22H22F4N4O/c23-17-4-1-3-16(11-17)21(14-27)8-6-15(7-9-21)13-29-20-18(5-2-10-28-20)30-19(31)12-22(24,25)26/h1-5,10-11,15H,6-9,12-13H2,(H,28,29)(H,30,31) | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210359
(CHEMBL234720 | N-(2-((4-cyano-4-(2,3-dichloropheny...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1cccc(Cl)c1Cl |(-11.15,-15.2,;-9.81,-15.97,;-9.04,-14.64,;-10.57,-17.3,;-8.48,-16.74,;-8.48,-18.27,;-9.81,-19.04,;-7.15,-19.05,;-7.14,-20.59,;-8.48,-21.36,;-8.48,-22.91,;-7.14,-23.68,;-5.81,-22.91,;-5.81,-21.36,;-4.48,-20.58,;-3.15,-19.8,;-1.8,-20.56,;-1.79,-22.11,;-.47,-22.88,;.89,-22.07,;.87,-20.53,;-.48,-19.78,;2.19,-21.23,;3.47,-20.39,;.89,-23.6,;2.22,-24.38,;2.21,-25.92,;.88,-26.68,;-.45,-25.91,;-1.78,-26.67,;-.45,-24.36,;-1.78,-23.59,)| Show InChI InChI=1S/C22H21Cl2F3N4O/c23-16-4-1-3-15(19(16)24)21(13-28)8-6-14(7-9-21)12-30-20-17(5-2-10-29-20)31-18(32)11-22(25,26)27/h1-5,10,14H,6-9,11-12H2,(H,29,30)(H,31,32) | PDB
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243226
(CHEMBL486052 | N-(2-Benzoyl-phenyl)-4-{3-[3-(3,3-d...)Show SMILES FC1(F)CCCN(CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)C1 Show InChI InChI=1S/C28H30F2N4O4S/c29-28(30)16-6-18-34(20-28)19-7-17-31-27(36)32-22-12-14-23(15-13-22)39(37,38)33-25-11-5-4-10-24(25)26(35)21-8-2-1-3-9-21/h1-5,8-15,33H,6-7,16-20H2,(H2,31,32,36) | PDB
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| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210367
(CHEMBL388029 | N-(2-((4-cyano-4-phenylcyclohexyl)m...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1 |(18.11,-10,;19.44,-10.77,;20.21,-9.44,;18.68,-12.11,;20.78,-11.54,;20.78,-13.08,;19.44,-13.85,;22.1,-13.86,;22.11,-15.4,;20.77,-16.17,;20.77,-17.72,;22.11,-18.48,;23.44,-17.72,;23.44,-16.17,;24.77,-15.39,;26.1,-14.61,;27.45,-15.37,;27.46,-16.91,;28.79,-17.68,;30.15,-16.87,;30.12,-15.33,;28.77,-14.58,;31.22,-15.77,;32.29,-14.67,;30.93,-18.19,;30.16,-19.53,;30.95,-20.86,;32.48,-20.84,;33.25,-19.51,;32.46,-18.18,)| Show InChI InChI=1S/C22H23F3N4O/c23-22(24,25)13-19(30)29-18-7-4-12-27-20(18)28-14-16-8-10-21(15-26,11-9-16)17-5-2-1-3-6-17/h1-7,12,16H,8-11,13-14H2,(H,27,28)(H,29,30) | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243229
(CHEMBL487621 | N-(2-Benzoylphenyl)-4-({[(tetrahydr...)Show SMILES O=C(NCC1CCCO1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C25H25N3O5S/c29-24(18-7-2-1-3-8-18)22-10-4-5-11-23(22)28-34(31,32)21-14-12-19(13-15-21)27-25(30)26-17-20-9-6-16-33-20/h1-5,7-8,10-15,20,28H,6,9,16-17H2,(H2,26,27,30) | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210372
(CHEMBL234296 | N-(2-((4-cyano-4-(2-fluorophenyl)cy...)Show SMILES Fc1ccccc1C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N |(-3.57,-32.99,;-2.04,-32.97,;-1.24,-34.29,;.29,-34.27,;1.05,-32.93,;.26,-31.61,;-1.28,-31.62,;-2.06,-30.31,;-3.42,-31.12,;-4.74,-30.35,;-4.76,-28.8,;-6.11,-28.04,;-7.43,-28.82,;-8.76,-29.6,;-8.76,-31.15,;-10.09,-31.92,;-11.43,-31.15,;-11.43,-29.6,;-10.09,-28.84,;-10.1,-27.3,;-11.43,-26.52,;-12.77,-27.29,;-11.43,-24.98,;-12.77,-24.22,;-14.1,-23.45,;-12,-22.88,;-13.54,-25.55,;-3.44,-28.02,;-2.09,-28.77,;-.78,-29.45,;.49,-28.59,)| Show InChI InChI=1S/C22H22F4N4O/c23-17-5-2-1-4-16(17)21(14-27)9-7-15(8-10-21)13-29-20-18(6-3-11-28-20)30-19(31)12-22(24,25)26/h1-6,11,15H,7-10,12-13H2,(H,28,29)(H,30,31) | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50377955
(CHEMBL1203967)Show SMILES CNCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C23H24N4O4S/c1-24-15-16-25-23(29)26-18-11-13-19(14-12-18)32(30,31)27-21-10-6-5-9-20(21)22(28)17-7-3-2-4-8-17/h2-14,24,27H,15-16H2,1H3,(H2,25,26,29) | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50242839
(CHEMBL516783 | N-[4-({[2-(4-Fluorobenzoyl)phenyl]a...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C21H17FN2O4S/c1-14(25)23-17-10-12-18(13-11-17)29(27,28)24-20-5-3-2-4-19(20)21(26)15-6-8-16(22)9-7-15/h2-13,24H,1H3,(H,23,25) | PDB
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| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243228
(CHEMBL487620 | N-(2-Benzoylphenyl)-4-({[(2-methoxy...)Show SMILES COCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C23H23N3O5S/c1-31-16-15-24-23(28)25-18-11-13-19(14-12-18)32(29,30)26-21-10-6-5-9-20(21)22(27)17-7-3-2-4-8-17/h2-14,26H,15-16H2,1H3,(H2,24,25,28) | PDB
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243115
(CHEMBL530549 | N-{4-[({2-[(5-Fluoropyridin-2-yl)ca...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccc(F)cn1 Show InChI InChI=1S/C20H16FN3O4S/c1-13(25)23-15-7-9-16(10-8-15)29(27,28)24-18-5-3-2-4-17(18)20(26)19-11-6-14(21)12-22-19/h2-12,24H,1H3,(H,23,25) | PDB
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210365
(CHEMBL234512 | N-(2-((4-cyano-4-(3-(trifluoromethy...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-5-2-10-31-20(18)32-13-15-6-8-21(14-30,9-7-15)16-3-1-4-17(11-16)23(27,28)29/h1-5,10-11,15H,6-9,12-13H2,(H,31,32)(H,33,34) | PDB
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| 24.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243067
(CHEMBL469675 | N-[4-({[2-(2,3-Difluorobenzoyl)phen...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1cccc(F)c1F Show InChI InChI=1S/C21H16F2N2O4S/c1-13(26)24-14-9-11-15(12-10-14)30(28,29)25-19-8-3-2-5-16(19)21(27)17-6-4-7-18(22)20(17)23/h2-12,25H,1H3,(H,24,26) | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210362
(CHEMBL234514 | N-(2-((4-cyano-4-(3,4-dichloropheny...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccc(Cl)c(Cl)c1 |(9.91,3.48,;11.24,2.71,;12.01,4.05,;10.48,1.38,;12.57,1.94,;12.57,.41,;11.24,-.36,;13.9,-.38,;13.91,-1.92,;12.58,-2.68,;12.58,-4.22,;13.91,-4.99,;15.25,-4.22,;15.25,-2.68,;16.57,-1.89,;17.9,-1.12,;19.25,-1.88,;19.26,-3.42,;20.59,-4.19,;21.95,-3.38,;21.92,-1.84,;20.57,-1.09,;23.22,-2.52,;24.48,-1.64,;22.71,-4.71,;24.25,-4.72,;25.02,-6.05,;24.25,-7.38,;25.01,-8.71,;22.71,-7.38,;21.94,-8.71,;21.93,-6.04,)| Show InChI InChI=1S/C22H21Cl2F3N4O/c23-16-4-3-15(10-17(16)24)21(13-28)7-5-14(6-8-21)12-30-20-18(2-1-9-29-20)31-19(32)11-22(25,26)27/h1-4,9-10,14H,5-8,11-12H2,(H,29,30)(H,31,32) | PDB
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| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243116
(CHEMBL488626 | N-{4-[({2-[(6-Fluoropyridin-3-yl)ca...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccc(F)nc1 Show InChI InChI=1S/C20H16FN3O4S/c1-13(25)23-15-7-9-16(10-8-15)29(27,28)24-18-5-3-2-4-17(18)20(26)14-6-11-19(21)22-12-14/h2-12,24H,1H3,(H,23,25) | PDB
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| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243673
(CHEMBL471371 | N-[4-(2-Benzoyl-phenylsulfamoyl)-ph...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C21H18N2O4S/c1-15(24)22-17-11-13-18(14-12-17)28(26,27)23-20-10-6-5-9-19(20)21(25)16-7-3-2-4-8-16/h2-14,23H,1H3,(H,22,24) | PDB
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| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210369
(CHEMBL234513 | methyl 3-(1-cyano-4-((3-(3,3,3-trif...)Show SMILES COC(=O)c1cccc(c1)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N |(33.5,-54.74,;34.26,-53.41,;33.49,-52.07,;31.96,-52.08,;34.26,-50.74,;35.8,-50.74,;36.57,-49.41,;35.8,-48.08,;34.26,-48.07,;33.48,-49.41,;33.49,-46.74,;32.13,-47.56,;30.81,-46.79,;30.79,-45.24,;29.44,-44.48,;28.12,-45.26,;26.79,-46.04,;26.79,-47.59,;25.46,-48.36,;24.12,-47.59,;24.12,-46.04,;25.46,-45.27,;25.45,-43.73,;24.12,-42.95,;22.79,-43.72,;24.12,-41.41,;22.79,-40.64,;21.45,-39.87,;23.55,-39.31,;22.02,-41.98,;32.12,-44.45,;33.47,-45.21,;34.79,-45.92,;36.08,-45.09,)| Show InChI InChI=1S/C24H25F3N4O3/c1-34-22(33)17-4-2-5-18(12-17)23(15-28)9-7-16(8-10-23)14-30-21-19(6-3-11-29-21)31-20(32)13-24(25,26)27/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,29,30)(H,31,32) | PDB
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| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243065
(CHEMBL470486 | N-[4-({[2-(2,4-Difluorobenzoyl)phen...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccc(F)cc1F Show InChI InChI=1S/C21H16F2N2O4S/c1-13(26)24-15-7-9-16(10-8-15)30(28,29)25-20-5-3-2-4-18(20)21(27)17-11-6-14(22)12-19(17)23/h2-12,25H,1H3,(H,24,26) | PDB
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| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210368
(CHEMBL234297 | N-(2-((4-cyano-4-(4-fluorophenyl)cy...)Show SMILES Fc1ccc(cc1)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N |(1.92,-51.66,;1.14,-50.34,;-.4,-50.37,;-1.2,-49.04,;-.44,-47.7,;1.1,-47.68,;1.89,-49,;-1.23,-46.38,;-2.59,-47.2,;-3.91,-46.43,;-3.93,-44.88,;-5.28,-44.12,;-6.61,-44.89,;-7.93,-45.68,;-7.93,-47.23,;-9.26,-48,;-10.6,-47.23,;-10.6,-45.68,;-9.25,-44.92,;-9.27,-43.38,;-10.6,-42.59,;-11.93,-43.36,;-10.6,-41.06,;-11.93,-40.29,;-13.26,-39.52,;-11.16,-38.96,;-12.71,-41.62,;-2.6,-44.09,;-1.26,-44.85,;.1,-45.6,;1.41,-44.81,)| Show InChI InChI=1S/C22H22F4N4O/c23-17-5-3-16(4-6-17)21(14-27)9-7-15(8-10-21)13-29-20-18(2-1-11-28-20)30-19(31)12-22(24,25)26/h1-6,11,15H,7-10,12-13H2,(H,28,29)(H,30,31) | PDB
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| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50242838
(CHEMBL460046 | N-[4-({[2-(3-Fluorobenzoyl)phenyl]a...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1cccc(F)c1 Show InChI InChI=1S/C21H17FN2O4S/c1-14(25)23-17-9-11-18(12-10-17)29(27,28)24-20-8-3-2-7-19(20)21(26)15-5-4-6-16(22)13-15/h2-13,24H,1H3,(H,23,25) | PDB
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| 65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50242913
(CHEMBL472303 | N-[4-({[2-(4-Chlorobenzoyl)phenyl]a...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H17ClN2O4S/c1-14(25)23-17-10-12-18(13-11-17)29(27,28)24-20-5-3-2-4-19(20)21(26)15-6-8-16(22)9-7-15/h2-13,24H,1H3,(H,23,25) | PDB
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| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243069
(CHEMBL500312 | N-[4-({[2-(Pyridin-3-ylcarbonyl)phe...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1cccnc1 Show InChI InChI=1S/C20H17N3O4S/c1-14(24)22-16-8-10-17(11-9-16)28(26,27)23-19-7-3-2-6-18(19)20(25)15-5-4-12-21-13-15/h2-13,23H,1H3,(H,22,24) | PDB
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| 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50242841
(CHEMBL470693 | N-[4-({[2-(3-Chlorobenzoyl)phenyl]a...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C21H17ClN2O4S/c1-14(25)23-17-9-11-18(12-10-17)29(27,28)24-20-8-3-2-7-19(20)21(26)15-5-4-6-16(22)13-15/h2-13,24H,1H3,(H,23,25) | PDB
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| 108 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243068
(CHEMBL469875 | N-[4-({[2-(Pyridin-2-ylcarbonyl)phe...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccn1 Show InChI InChI=1S/C20H17N3O4S/c1-14(24)22-15-9-11-16(12-10-15)28(26,27)23-18-7-3-2-6-17(18)20(25)19-8-4-5-13-21-19/h2-13,23H,1H3,(H,22,24) | PDB
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| 202 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243171
(CHEMBL519247 | N-(2-Benzoylphenyl)-4-{[(dimethylam...)Show SMILES CN(C)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C22H21N3O4S/c1-25(2)22(27)23-17-12-14-18(15-13-17)30(28,29)24-20-11-7-6-10-19(20)21(26)16-8-4-3-5-9-16/h3-15,24H,1-2H3,(H,23,27) | PDB
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| 215 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243118
(CHEMBL487263 | N-(2-Benzoylphenyl)-4-{[(methylamin...)Show SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C21H19N3O4S/c1-22-21(26)23-16-11-13-17(14-12-16)29(27,28)24-19-10-6-5-9-18(19)20(25)15-7-3-2-4-8-15/h2-14,24H,1H3,(H2,22,23,26) | PDB
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| 217 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50242837
(CHEMBL460045 | N-[4-({[2-(2-Fluorobenzoyl)phenyl]a...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1F Show InChI InChI=1S/C21H17FN2O4S/c1-14(25)23-15-10-12-16(13-11-15)29(27,28)24-20-9-5-3-7-18(20)21(26)17-6-2-4-8-19(17)22/h2-13,24H,1H3,(H,23,25) | PDB
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| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243066
(CHEMBL470487 | N-[4-({[2-(3,4-Difluorobenzoyl)phen...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccc(F)c(F)c1 Show InChI InChI=1S/C21H16F2N2O4S/c1-13(26)24-15-7-9-16(10-8-15)30(28,29)25-20-5-3-2-4-17(20)21(27)14-6-11-18(22)19(23)12-14/h2-12,25H,1H3,(H,24,26) | PDB
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| 331 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243114
(CHEMBL488461 | N-(4-{[(2-Isonicotinoylphenyl)amino...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccncc1 Show InChI InChI=1S/C20H17N3O4S/c1-14(24)22-16-6-8-17(9-7-16)28(26,27)23-19-5-3-2-4-18(19)20(25)15-10-12-21-13-11-15/h2-13,23H,1H3,(H,22,24) | PDB
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| 431 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210373
(3,3,3-trifluoro-N-(2-((4-hydroxy-4-phenylcyclohexy...)Show SMILES OC1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)c1ccccc1 |(-.19,-11.56,;-.17,-13.09,;-.14,-14.64,;-1.47,-15.43,;-2.81,-14.69,;-4.13,-15.48,;-4.1,-17.02,;-5.43,-17.8,;-5.4,-19.34,;-6.72,-20.13,;-8.07,-19.38,;-8.09,-17.84,;-6.77,-17.05,;-6.8,-15.51,;-8.14,-14.76,;-9.46,-15.55,;-8.17,-13.22,;-9.51,-12.47,;-10.86,-11.72,;-8.76,-11.12,;-10.26,-13.82,;-2.83,-13.14,;-1.52,-12.35,;1.17,-13.86,;1.18,-15.39,;2.53,-16.15,;3.86,-15.37,;3.84,-13.83,;2.5,-13.08,)| Show InChI InChI=1S/C21H24F3N3O2/c22-21(23,24)13-18(28)27-17-7-4-12-25-19(17)26-14-15-8-10-20(29,11-9-15)16-5-2-1-3-6-16/h1-7,12,15,29H,8-11,13-14H2,(H,25,26)(H,27,28) | PDB
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| 478 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210366
(3,3,3-trifluoro-N-(2-((4-methoxy-4-phenylcyclohexy...)Show SMILES COC1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)c1ccccc1 |(28.61,6.75,;29.45,5.45,;28.74,4.08,;28.74,2.54,;27.4,1.77,;26.07,2.54,;24.74,1.77,;24.74,.23,;23.4,-.54,;23.4,-2.08,;22.07,-2.85,;20.74,-2.08,;20.74,-.54,;22.07,.23,;22.07,1.77,;20.74,2.54,;19.4,1.77,;20.74,4.08,;19.4,4.85,;18.06,5.63,;20.17,6.19,;18.64,3.52,;26.07,4.08,;27.4,4.85,;30.07,3.32,;30.08,1.78,;31.42,1.02,;32.76,1.8,;32.75,3.33,;31.41,4.09,)| Show InChI InChI=1S/C22H26F3N3O2/c1-30-21(17-6-3-2-4-7-17)11-9-16(10-12-21)15-27-20-18(8-5-13-26-20)28-19(29)14-22(23,24)25/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,27)(H,28,29) | PDB
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| 1.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210358
(CHEMBL233873 | methyl 1-phenyl-4-((3-(3,3,3-triflu...)Show SMILES COC(=O)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)c1ccccc1 |(2.14,6.38,;2.11,4.85,;.77,4.1,;-.55,4.89,;.74,2.56,;.74,1.01,;-.6,.24,;-1.93,1.01,;-3.26,.24,;-3.26,-1.3,;-4.6,-2.06,;-4.6,-3.6,;-5.93,-4.37,;-7.26,-3.6,;-7.26,-2.06,;-5.93,-1.29,;-5.94,.25,;-7.27,1.02,;-8.6,.25,;-7.27,2.56,;-8.6,3.33,;-9.94,4.1,;-7.83,4.67,;-9.37,2,;-1.93,2.56,;-.6,3.33,;2.08,1.82,;2.12,.28,;3.47,-.45,;4.8,.35,;4.76,1.89,;3.4,2.62,)| Show InChI InChI=1S/C23H26F3N3O3/c1-32-21(31)22(17-6-3-2-4-7-17)11-9-16(10-12-22)15-28-20-18(8-5-13-27-20)29-19(30)14-23(24,25)26/h2-8,13,16H,9-12,14-15H2,1H3,(H,27,28)(H,29,30) | PDB
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| 1.65E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity at human bradykinin B1 receptor |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50243117
(CHEMBL528544 | Methyl (4-{[(2-Benzoylphenyl)amino]...)Show SMILES COC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C21H18N2O5S/c1-28-21(25)22-16-11-13-17(14-12-16)29(26,27)23-19-10-6-5-9-18(19)20(24)15-7-3-2-4-8-15/h2-14,23H,1H3,(H,22,25) | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50242840
(CHEMBL512686 | N-[4-({[2-(2-Chlorobenzoyl)phenyl]a...)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1Cl Show InChI InChI=1S/C21H17ClN2O4S/c1-14(25)23-15-10-12-16(13-11-15)29(27,28)24-20-9-5-3-7-18(20)21(26)17-6-2-4-8-19(17)22/h2-13,24H,1H3,(H,23,25) | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210361
(CHEMBL234097 | N-(2-((4-cyano-4-(2-(trifluoromethy...)Show SMILES FC(F)(F)c1ccccc1C1(CCC(CNc2ncccc2NC(=O)c2ccno2)CC1)C#N |(22.56,-44.3,;24.1,-44.29,;24.04,-42.76,;24.17,-45.83,;25.64,-44.31,;26.4,-45.64,;27.94,-45.66,;28.72,-44.32,;27.96,-42.99,;26.42,-42.98,;25.87,-41.55,;24.52,-42.35,;23.19,-41.58,;23.18,-40.04,;21.83,-39.28,;20.5,-40.06,;19.18,-40.84,;19.18,-42.39,;17.86,-43.15,;16.52,-42.38,;16.52,-40.84,;17.86,-40.07,;17.85,-38.53,;16.52,-37.75,;15.19,-38.51,;16.52,-36.21,;17.76,-35.31,;17.29,-33.85,;15.75,-33.85,;15.28,-35.31,;24.5,-39.26,;25.85,-40.01,;27.27,-40.88,;28.66,-40.23,)| Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-5-2-1-4-17(18)23(15-28)10-7-16(8-11-23)14-30-21-19(6-3-12-29-21)32-22(33)20-9-13-31-34-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,29,30)(H,32,33) | PDB
KEGG
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Antagonist activity in human bradykinin B1 receptor by FLIPR method |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50210360
(CHEMBL234096 | N-(2-((4-cyano-4-(2-(trifluoromethy...)Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1C(F)(F)F |(-8.05,-29.89,;-6.71,-30.66,;-5.95,-29.33,;-7.48,-31.99,;-5.38,-31.43,;-5.38,-32.96,;-6.71,-33.73,;-4.06,-33.75,;-4.05,-35.29,;-5.39,-36.06,;-5.39,-37.6,;-4.05,-38.36,;-2.73,-37.6,;-2.73,-36.06,;-1.41,-35.27,;-.08,-34.5,;1.27,-35.25,;1.28,-36.8,;2.61,-37.57,;3.96,-36.77,;3.94,-35.22,;2.59,-34.47,;5.36,-36.1,;6.75,-35.44,;4.51,-38.19,;6.05,-38.2,;6.81,-39.54,;6.03,-40.87,;4.48,-40.86,;3.73,-39.52,;2.19,-39.5,;.65,-39.51,;2.13,-37.97,;2.26,-41.04,)| Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-6-3-11-31-20(18)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-5-17(16)23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34) | PDB
KEGG
UniProtKB/SwissProt
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AffyNet
| CHEMBL
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| Article
PubMed
| n/a | n/a | 1.15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Antagonist activity in human bradykinin B1 receptor by FLIPR method |
Bioorg Med Chem Lett 17: 3006-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50243173
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34) | PDB
MMDB
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| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of MK-499 from human ERG channel in HEK293 cells |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50243301
(CHEMBL454085 | Tetrahydrofuran-2-ylmethyl 4-{[(2-b...)Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1)OCC1CCCO1 Show InChI InChI=1S/C25H24N2O6S/c28-24(18-7-2-1-3-8-18)22-10-4-5-11-23(22)27-34(30,31)21-14-12-19(13-15-21)26-25(29)33-17-20-9-6-16-32-20/h1-5,7-8,10-15,20,27H,6,9,16-17H2,(H,26,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of MK-499 from human ERG channel in HEK293 cells |
J Med Chem 51: 3946-52 (2008)
Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33 |
More data for this
Ligand-Target Pair | |
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