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Compile Data Set for Download or QSAR

Found 2881 hits with Last Name = 'shu' and Initial = 'j'   
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
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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 0.0120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting

ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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 0.0230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation counting

ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16318
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CNc1nc(Nc2cc(ccc2C)C(=O)NOC)c(C#N)c(n1)N(C)CC(C)(C)C
Show InChI InChI=1S/C21H29N7O2/c1-13-8-9-14(19(29)27-30-7)10-16(13)24-17-15(11-22)18(26-20(23-5)25-17)28(6)12-21(2,3)4/h8-10H,12H2,1-7H3,(H,27,29)(H2,23,24,25,26)
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 0.0470 -58.4n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16319
PNG
(3-({2-amino-5-cyano-6-[(2,2-dimethylpropyl)(methyl...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1
Show InChI InChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25)
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 0.0500 -58.2n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16329
PNG
(3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimi...)
Show SMILES CC(C)Nc1nc(N)nc(Nc2cc(ccc2C)C(=O)Nc2ccon2)c1C#N
Show InChI InChI=1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26)
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 0.0570 -57.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16317
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(N(C)CC(C)(C)C)c2C#N)N2CCCN(C)CC2)c1
Show InChI InChI=1S/C26H38N8O2/c1-18-9-10-19(24(35)31-36-7)15-21(18)28-22-20(16-27)23(33(6)17-26(2,3)4)30-25(29-22)34-12-8-11-32(5)13-14-34/h9-10,15H,8,11-14,17H2,1-7H3,(H,31,35)(H,28,29,30)
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 0.0570 -57.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16320
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]p...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnc(N(C)CC(C)(C)C)c2C#N)c1
Show InChI InChI=1S/C20H26N6O2/c1-13-7-8-14(19(27)25-28-6)9-16(13)24-17-15(10-21)18(23-12-22-17)26(5)11-20(2,3)4/h7-9,12H,11H2,1-6H3,(H,25,27)(H,22,23,24)
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 0.150 -55.5n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16330
PNG
(3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-...)
Show SMILES Cc1ccc(cc1Nc1nc(N)nc(NC2CCCC2)c1C#N)C(=O)Nc1ccon1
Show InChI InChI=1S/C21H22N8O2/c1-12-6-7-13(20(30)26-17-8-9-31-29-17)10-16(12)25-19-15(11-22)18(27-21(23)28-19)24-14-4-2-3-5-14/h6-10,14H,2-5H2,1H3,(H,26,29,30)(H4,23,24,25,27,28)
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 0.160 -55.3n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against to human cannabinoid receptor 2 in chinese hamster ovary cells

J Med Chem 46: 2110-6 (2003)


Article DOI: 10.1021/jm020329q
BindingDB Entry DOI: 10.7270/Q2J67HPG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM50177371
PNG
(2-((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](OC[C@]1(CN(CC(N)=O)C(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H20F7N3O3/c1-12(13-6-15(21(24,25)26)8-16(7-13)22(27,28)29)35-11-20(14-2-4-17(23)5-3-14)10-32(9-18(30)33)19(34)31-20/h2-8,12H,9-11H2,1H3,(H2,30,33)(H,31,34)/t12-,20-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177376
PNG
(4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...)
Show SMILES CN1CCC(CC1)N1CC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F7N3O2/c1-34-8-6-21(7-9-34)35-14-23(33-22(35)36,17-2-4-20(26)5-3-17)15-37-13-16-10-18(24(27,28)29)12-19(11-16)25(30,31)32/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,33,36)
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 0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16325
PNG
(3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl...)
Show SMILES CC(C)Nc1ncnc(Nc2cc(ccc2C)C(=O)Nc2ccon2)c1C#N
Show InChI InChI=1S/C19H19N7O2/c1-11(2)23-17-14(9-20)18(22-10-21-17)24-15-8-13(5-4-12(15)3)19(27)25-16-6-7-28-26-16/h4-8,10-11H,1-3H3,(H,25,26,27)(H2,21,22,23,24)
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 0.410 -53.0n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16324
PNG
(3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]ami...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1
Show InChI InChI=1S/C19H22N6O2/c1-12-7-8-13(19(26)25-27-2)9-16(12)24-18-15(10-20)17(21-11-22-18)23-14-5-3-4-6-14/h7-9,11,14H,3-6H2,1-2H3,(H,25,26)(H2,21,22,23,24)
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 0.420 -53.0n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50376456
PNG
(CHEMBL262592)
Show SMILES CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(c4)N4CCOCC4)ccc3C)c2c1C
Show InChI InChI=1S/C28H30FN7O3/c1-4-30-28(38)23-15-36-25(18(23)3)26(31-16-32-36)34-24-14-21(6-5-17(24)2)33-27(37)19-11-20(29)13-22(12-19)35-7-9-39-10-8-35/h5-6,11-16H,4,7-10H2,1-3H3,(H,30,38)(H,33,37)(H,31,32,34)
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 0.420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50376433
PNG
(CHEMBL258895)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C33H34N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t23-/m0/s1
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 0.440n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50376434
PNG
(CHEMBL408150)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1 |r|
Show InChI InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
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 0.460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM50177385
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CN(C)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F6N2O2/c1-13(14-8-16(20(22,23)24)10-17(9-14)21(25,26)27)31-12-19(11-29(2)18(30)28-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,28,30)/t13-,19-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50376435
PNG
(CHEMBL261845)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C34H34FN7O3/c1-21-9-10-27(39-33(43)25-15-26(35)17-28(16-25)41-11-13-45-14-12-41)18-30(21)40-32-31-22(2)29(19-42(31)37-20-36-32)34(44)38-23(3)24-7-5-4-6-8-24/h4-10,15-20,23H,11-14H2,1-3H3,(H,38,44)(H,39,43)(H,36,37,40)/t23-/m0/s1
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 0.540n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177387
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16323
PNG
(3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
Show InChI InChI=1S/C17H20N6O2/c1-10(2)21-15-13(8-18)16(20-9-19-15)22-14-7-12(6-5-11(14)3)17(24)23-25-4/h5-7,9-10H,1-4H3,(H,23,24)(H2,19,20,21,22)
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 0.610 -52.1n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177379
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES CCN1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H21F7N2O2/c1-3-31-11-20(30-19(31)32,15-4-6-18(23)7-5-15)12-33-13(2)14-8-16(21(24,25)26)10-17(9-14)22(27,28)29/h4-10,13H,3,11-12H2,1-2H3,(H,30,32)/t13-,20-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50120186
PNG
(2-(1-Benzyl-piperidin-4-ylamino)-1-[(S)-2-(3,4-dic...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3/t31-/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177386
PNG
(4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...)
Show SMILES Fc1ccc(cc1)C1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CN(C2CCNCC2)C(=O)N1
Show InChI InChI=1S/C24H24F7N3O2/c25-19-3-1-16(2-4-19)22(13-34(21(35)33-22)20-5-7-32-8-6-20)14-36-12-15-9-17(23(26,27)28)11-18(10-15)24(29,30)31/h1-4,9-11,20,32H,5-8,12-14H2,(H,33,35)
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 0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120182
PNG
(CHEMBL107469 | N-[4-(4-{2-[(R)-2-(3,4-Dichloro-phe...)
Show SMILES CC(=O)Nc1nc(CN2CCC(CC2)NCC(=O)N2CCN(C[C@H]2c2ccc(Cl)c(Cl)c2)C(=O)c2cc(C)cc(C)c2)cs1
Show InChI InChI=1S/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/t29-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16322
PNG
(3-{[5-cyano-6-(propylamino)pyrimidin-4-yl]amino}-N...)
Show SMILES CCCNc1ncnc(Nc2cc(ccc2C)C(=O)NOC)c1C#N
Show InChI InChI=1S/C17H20N6O2/c1-4-7-19-15-13(9-18)16(21-10-20-15)22-14-8-12(6-5-11(14)2)17(24)23-25-3/h5-6,8,10H,4,7H2,1-3H3,(H,23,24)(H2,19,20,21,22)
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 0.970 -50.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50376432
PNG
(CHEMBL258748)
Show SMILES CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N4CCOCC4)ccc3C)c2c1C
Show InChI InChI=1S/C28H31N7O3/c1-4-29-28(37)23-16-35-25(19(23)3)26(30-17-31-35)33-24-15-21(9-8-18(24)2)32-27(36)20-6-5-7-22(14-20)34-10-12-38-13-11-34/h5-9,14-17H,4,10-13H2,1-3H3,(H,29,37)(H,32,36)(H,30,31,33)
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 0.980n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50272598
PNG
(6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trim...)
Show SMILES COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21 |r|
Show InChI InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1
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 1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]

J Med Chem 46: 2110-6 (2003)


Article DOI: 10.1021/jm020329q
BindingDB Entry DOI: 10.7270/Q2J67HPG
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120172
PNG
((R)-2-Amino-1-(4-{2-[(R)-2-(3,4-dichloro-phenyl)-4...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(CC1)C(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C35H41Cl2N5O3/c1-23-16-24(2)18-27(17-23)34(44)41-14-15-42(32(22-41)26-8-9-29(36)30(37)20-26)33(43)21-39-28-10-12-40(13-11-28)35(45)31(38)19-25-6-4-3-5-7-25/h3-9,16-18,20,28,31-32,39H,10-15,19,21-22,38H2,1-2H3/t31-,32+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120173
PNG
((S)-2-Amino-1-(4-{2-[(R)-2-(3,4-dichloro-phenyl)-4...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(CC1)C(=O)[C@@H](N)c1ccccc1
Show InChI InChI=1S/C34H39Cl2N5O3/c1-22-16-23(2)18-26(17-22)33(43)40-14-15-41(30(21-40)25-8-9-28(35)29(36)19-25)31(42)20-38-27-10-12-39(13-11-27)34(44)32(37)24-6-4-3-5-7-24/h3-9,16-19,27,30,32,38H,10-15,20-21,37H2,1-2H3/t30-,32-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))		BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)
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 1.30n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human FGFR2 preincubated with enzyme followed by peptide substrate addition by caliper capillary electrophoresis method

J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120181
PNG
(CHEMBL108997 | N-[4-(4-{2-[(R)-2-(3,4-Dichloro-phe...)
Show SMILES CC(=O)Nc1ccc(CN2CCC(CC2)NCC(=O)N2CCN(C[C@H]2c2ccc(Cl)c(Cl)c2)C(=O)c2cc(C)cc(C)c2)cc1
Show InChI InChI=1S/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/t33-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120204
PNG
(1-[(R)-2-(3,4-Dichloro-phenyl)-4-(3,5-dimethyl-ben...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2cc[nH]c2)CC1
Show InChI InChI=1S/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/t29-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16331
PNG
(3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimi...)
Show SMILES CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1
Show InChI InChI=1S/C21H25N9O/c1-5-30-17(8-9-24-30)27-20(31)14-7-6-13(4)16(10-14)26-19-15(11-22)18(25-12(2)3)28-21(23)29-19/h6-10,12H,5H2,1-4H3,(H,27,31)(H4,23,25,26,28,29)
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 1.5 -49.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177384
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F7N2O2/c1-11(12-6-14(19(22,23)24)8-15(7-12)20(25,26)27)31-10-18(9-28-17(30)29-18)13-2-4-16(21)5-3-13/h2-8,11H,9-10H2,1H3,(H2,28,29,30)/t11-,18-/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16326
PNG
(3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]ami...)
Show SMILES Cc1ccc(cc1Nc1ncnc(NC2CCCC2)c1C#N)C(=O)Nc1ccon1
Show InChI InChI=1S/C21H21N7O2/c1-13-6-7-14(21(29)27-18-8-9-30-28-18)10-17(13)26-20-16(11-22)19(23-12-24-20)25-15-4-2-3-5-15/h6-10,12,15H,2-5H2,1H3,(H,27,28,29)(H2,23,24,25,26)
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 1.60 -49.7n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177383
PNG
(4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...)
Show SMILES Fc1ccc(cc1)C1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CN(CCN2CCCC2)C(=O)N1
Show InChI InChI=1S/C25H26F7N3O2/c26-21-5-3-18(4-6-21)23(15-35(22(36)33-23)10-9-34-7-1-2-8-34)16-37-14-17-11-19(24(27,28)29)13-20(12-17)25(30,31)32/h3-6,11-13H,1-2,7-10,14-16H2,(H,33,36)
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 1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)
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 1.60n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated with enzyme followed by peptide substrate addition by ca...

J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177380
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES CCN1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1
Show InChI InChI=1S/C22H22F6N2O2/c1-3-30-12-20(29-19(30)31,16-7-5-4-6-8-16)13-32-14(2)15-9-17(21(23,24)25)11-18(10-15)22(26,27)28/h4-11,14H,3,12-13H2,1-2H3,(H,29,31)/t14-,20-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50120180
PNG
(2-(1-Benzyl-piperidin-4-ylamino)-1-[2-(3,4-dichlor...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN(C(C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3
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 1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50120202
PNG
(2-(1-Benzyl-piperidin-4-ylamino)-1-[(S)-4-(3,5-bis...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCN([C@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2/t29-/m1/s1
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 1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM16332
PNG
(3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-...)
Show SMILES CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC3CCCC3)c2C#N)c1
Show InChI InChI=1S/C23H27N9O/c1-3-32-19(10-11-26-32)29-22(33)15-9-8-14(2)18(12-15)28-21-17(13-24)20(30-23(25)31-21)27-16-6-4-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,29,33)(H4,25,27,28,30,31)
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 1.90 -49.3n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...

J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against to human cannabinoid receptor 1 in chinese hamster ovary cells

J Med Chem 46: 2110-6 (2003)


Article DOI: 10.1021/jm020329q
BindingDB Entry DOI: 10.7270/Q2J67HPG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50128092
PNG
(7-Methoxy-1-(2-morpholin-4-yl-ethyl)-1H-indazole-3...)
Show SMILES COc1cccc2c(nn(CCN3CCOCC3)c12)C(=O)NC1[C@@]2(C)CC[C@H](C2)C1(C)C
Show InChI InChI=1S/C25H36N4O3/c1-24(2)17-8-9-25(3,16-17)23(24)26-22(30)20-18-6-5-7-19(31-4)21(18)29(27-20)11-10-28-12-14-32-15-13-28/h5-7,17,23H,8-16H2,1-4H3,(H,26,30)/t17-,23?,25+/m1/s1
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 2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]

J Med Chem 46: 2110-6 (2003)


Article DOI: 10.1021/jm020329q
BindingDB Entry DOI: 10.7270/Q2J67HPG
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


(Homo sapiens (Human))		BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)
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 2.20n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human FGFR3 preincubated with enzyme followed by peptide substrate addition by caliper capillary electrophoresis method

J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177375
PNG
((R)-4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-...)
Show SMILES Fc1ccc(cc1)[C@]1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CNC(=O)N1
Show InChI InChI=1S/C19H15F7N2O2/c20-15-3-1-12(2-4-15)17(9-27-16(29)28-17)10-30-8-11-5-13(18(21,22)23)7-14(6-11)19(24,25)26/h1-7H,8-10H2,(H2,27,28,29)/t17-/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120176
PNG
(1-[(R)-2-(3,4-Dichloro-phenyl)-4-(3,5-dimethyl-ben...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ncc[nH]2)CC1
Show InChI InChI=1S/C30H36Cl2N6O2/c1-20-13-21(2)15-23(14-20)30(40)37-11-12-38(27(18-37)22-3-4-25(31)26(32)16-22)29(39)17-35-24-5-9-36(10-6-24)19-28-33-7-8-34-28/h3-4,7-8,13-16,24,27,35H,5-6,9-12,17-19H2,1-2H3,(H,33,34)/t27-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50177370
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES CC(C)N1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1
Show InChI InChI=1S/C23H24F6N2O2/c1-14(2)31-12-21(30-20(31)32,17-7-5-4-6-8-17)13-33-15(3)16-9-18(22(24,25)26)11-19(10-16)23(27,28)29/h4-11,14-15H,12-13H2,1-3H3,(H,30,32)/t15-,21-/m1/s1
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 3.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells

Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120205
PNG
((S)-2-Amino-1-(4-{2-[(R)-2-(3,4-dichloro-phenyl)-4...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(CC1)C(=O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C35H41Cl2N5O3/c1-23-16-24(2)18-27(17-23)34(44)41-14-15-42(32(22-41)26-8-9-29(36)30(37)20-26)33(43)21-39-28-10-12-40(13-11-28)35(45)31(38)19-25-6-4-3-5-7-25/h3-9,16-18,20,28,31-32,39H,10-15,19,21-22,38H2,1-2H3/t31-,32-/m0/s1
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 3.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50120184
PNG
(2-(1-Benzyl-piperidin-4-ylamino)-1-[4-(3,5-dibromo...)
Show SMILES Clc1ccc(cc1Cl)C1CN(CCN1C(=O)CNC1CCN(Cc2ccccc2)CC1)C(=O)c1cc(Br)cc(Br)c1
Show InChI InChI=1S/C31H32Br2Cl2N4O2/c32-24-14-23(15-25(33)17-24)31(41)38-12-13-39(29(20-38)22-6-7-27(34)28(35)16-22)30(40)18-36-26-8-10-37(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,36H,8-13,18-20H2
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 3.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50120183
PNG
(2-(1-Benzyl-piperidin-4-ylamino)-1-[(R)-2-(3,4-dic...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3/t31-/m0/s1
PDB

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Similars
PubMed
 3.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.

Bioorg Med Chem Lett 12: 3161-5 (2002)


BindingDB Entry DOI: 10.7270/Q2HQ3Z7C
More data for this
Ligand-Target Pair
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