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Compile Data Set for Download or QSAR

Found 12916 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase 1'   
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
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203368
PNG
(US9242981, 113)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccc2nccn2c1
Show InChI InChI=1/C27H30FN7O2/c1-37-24-6-2-5-22(28)20(24)16-33-11-3-4-19(15-33)30-27(36)35-12-9-23-21(17-35)26(32-31-23)18-7-8-25-29-10-13-34(25)14-18/h2,5-8,10,13-14,19H,3-4,9,11-12,15-17H2,1H3,(H,30,36)(H,31,32)/t19-/s2
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n/an/an/a 0.0300n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203365
PNG
(US9242981, 110)
Show SMILES Cc1cccc(C)c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccc2nccn2c1
Show InChI InChI=1/C28H33N7O/c1-19-5-3-6-20(2)23(19)17-33-12-4-7-22(16-33)30-28(36)35-13-10-25-24(18-35)27(32-31-25)21-8-9-26-29-11-14-34(26)15-21/h3,5-6,8-9,11,14-15,22H,4,7,10,12-13,16-18H2,1-2H3,(H,30,36)(H,31,32)/t22-/s2
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n/an/an/a 0.0300n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.0460n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203378
PNG
(US9242981, 123)
Show SMILES COc1cccc(F)c1CN1CC(CC(C1)C(F)(F)F)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccnc(C)c1
Show InChI InChI=1/C27H30F4N6O2/c1-16-10-17(6-8-32-16)25-21-15-37(9-7-23(21)34-35-25)26(38)33-19-11-18(27(29,30)31)12-36(13-19)14-20-22(28)4-3-5-24(20)39-2/h3-6,8,10,18-19H,7,9,11-15H2,1-2H3,(H,33,38)(H,34,35)
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n/an/an/a 0.0600n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14862
PNG
(1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCn2ccnc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H32N6O2/c1-21-9-11-22(12-10-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-13-14-26(24-8-6-5-7-23(24)25)38-18-17-35-16-15-31-20-35/h5-16,19-20H,17-18H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.0740n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14858
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{4-[2...)
Show SMILES C[C@H]1CN(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)C[C@H](C)O1
Show InChI InChI=1/C33H41N5O3/c1-22-11-13-25(14-12-22)38-31(19-30(36-38)33(4,5)6)35-32(39)34-28-15-16-29(27-10-8-7-9-26(27)28)40-18-17-37-20-23(2)41-24(3)21-37/h7-16,19,23-24H,17-18,20-21H2,1-6H3,(H2,34,35,39)/t23-,24-/s2
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n/an/an/a 0.0960n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14840
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2ccncc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H33N5O2/c1-22-9-11-24(12-10-22)37-30(21-29(36-37)32(2,3)4)35-31(38)34-27-13-14-28(26-8-6-5-7-25(26)27)39-20-17-23-15-18-33-19-16-23/h5-16,18-19,21H,17,20H2,1-4H3,(H2,34,35,38)
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n/an/an/a 0.100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203367
PNG
(US9242981, 112)
Show SMILES O=C(N[C@@H]1CCCN(Cc2cccc3ccccc23)C1)N1CCc2[nH]nc(c2C1)-c1ccc2nccn2c1
Show InChI InChI=1/C30H31N7O/c38-30(32-24-8-4-14-35(19-24)17-22-7-3-6-21-5-1-2-9-25(21)22)37-15-12-27-26(20-37)29(34-33-27)23-10-11-28-31-13-16-36(28)18-23/h1-3,5-7,9-11,13,16,18,24H,4,8,12,14-15,17,19-20H2,(H,32,38)(H,33,34)/t24-/s2
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n/an/an/a 0.120n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203349
PNG
(US9242981, 84)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)C(=O)NC1CCCN(Cc2c(C)cccc2C)C1
Show InChI InChI=1/C27H34N6O/c1-18-6-4-7-19(2)23(18)16-32-12-5-8-22(15-32)29-27(34)33-13-10-25-24(17-33)26(31-30-25)21-9-11-28-20(3)14-21/h4,6-7,9,11,14,22H,5,8,10,12-13,15-17H2,1-3H3,(H,29,34)(H,30,31)
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n/an/an/a 0.130n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203364
PNG
(US9242981, 109)
Show SMILES O=C(N[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCc2[nH]nc(c2C1)-c1ccc2nccn2c1
Show InChI InChI=1/C28H29N7OS/c36-28(30-21-4-3-11-33(16-21)14-20-18-37-25-6-2-1-5-22(20)25)35-12-9-24-23(17-35)27(32-31-24)19-7-8-26-29-10-13-34(26)15-19/h1-2,5-8,10,13,15,18,21H,3-4,9,11-12,14,16-17H2,(H,30,36)(H,31,32)/t21-/s2
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n/an/an/a 0.140n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203339
PNG
(US9242981, 71)
Show SMILES Cc1cccc(C)c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C26H32N6O/c1-18-5-3-6-19(2)22(18)16-31-13-4-7-21(15-31)28-26(33)32-14-10-24-23(17-32)25(30-29-24)20-8-11-27-12-9-20/h3,5-6,8-9,11-12,21H,4,7,10,13-17H2,1-2H3,(H,28,33)(H,29,30)/t21-/s2
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n/an/an/a 0.150n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203321
PNG
(US9242981, 53)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C25H29FN6O2/c1-34-23-6-2-5-21(26)19(23)15-31-12-3-4-18(14-31)28-25(33)32-13-9-22-20(16-32)24(30-29-22)17-7-10-27-11-8-17/h2,5-8,10-11,18H,3-4,9,12-16H2,1H3,(H,28,33)(H,29,30)/t18-/s2
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n/an/an/a 0.150n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14849
PNG
(1-[2-(4-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccc(N)cc1
Show InChI InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-10-8-21(31)9-11-22)33-29(37)32-25-12-13-26(24-7-5-4-6-23(24)25)39-19-16-35-14-17-38-18-15-35/h4-13,20H,14-19,31H2,1-3H3,(H2,32,33,37)
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n/an/an/a 0.160n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14844
PNG
(1-[5-tert-Butyl-2-(6-methyl-pyridin-3-yl)-2H-pyraz...)
Show SMILES Cc1ccc(cn1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.180n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14847
PNG
(1-[2-(3-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-8-6-7-21(31)19-22)33-29(37)32-25-11-12-26(24-10-5-4-9-23(24)25)39-18-15-35-13-16-38-17-14-35/h4-12,19-20H,13-18,31H2,1-3H3,(H2,32,33,37)
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n/an/an/a 0.230n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14839
PNG
(1-(5-tert-Butyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C30H35N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h4-14,21H,15-20H2,1-3H3,(H2,31,32,36)
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n/an/an/a 0.230n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50338038
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
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n/an/an/a 0.240n/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in presence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203326
PNG
(US9242981, 58)
Show SMILES Cc1ccsc1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C23H28N6OS/c1-16-7-12-31-21(16)15-28-10-2-3-18(13-28)25-23(30)29-11-6-20-19(14-29)22(27-26-20)17-4-8-24-9-5-17/h4-5,7-9,12,18H,2-3,6,10-11,13-15H2,1H3,(H,25,30)(H,26,27)/t18-/s2
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n/an/an/a 0.25n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203325
PNG
(US9242981, 57)
Show SMILES O=C(N[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C26H28N6OS/c33-26(32-13-9-23-22(16-32)25(30-29-23)18-7-10-27-11-8-18)28-20-4-3-12-31(15-20)14-19-17-34-24-6-2-1-5-21(19)24/h1-2,5-8,10-11,17,20H,3-4,9,12-16H2,(H,28,33)(H,29,30)/t20-/s2
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n/an/an/a 0.300n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203337
PNG
(US9242981, 69)
Show SMILES Clc1ccccc1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C24H27ClN6O/c25-21-6-2-1-4-18(21)14-30-12-3-5-19(15-30)27-24(32)31-13-9-22-20(16-31)23(29-28-22)17-7-10-26-11-8-17/h1-2,4,6-8,10-11,19H,3,5,9,12-16H2,(H,27,32)(H,28,29)/t19-/s2
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n/an/an/a 0.310n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203319
PNG
(US9242981, 48)
Show SMILES Fc1ccccc1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C24H27FN6O/c25-21-6-2-1-4-18(21)14-30-12-3-5-19(15-30)27-24(32)31-13-9-22-20(16-31)23(29-28-22)17-7-10-26-11-8-17/h1-2,4,6-8,10-11,19H,3,5,9,12-16H2,(H,27,32)(H,28,29)/t19-/s2
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n/an/an/a 0.370n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203355
PNG
(US9242981, 100)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)C(=O)N[C@@H]1CCCN(Cc2cccc3ccccc23)C1
Show InChI InChI=1/C29H32N6O/c1-20-16-22(11-13-30-20)28-26-19-35(15-12-27(26)32-33-28)29(36)31-24-9-5-14-34(18-24)17-23-8-4-7-21-6-2-3-10-25(21)23/h2-4,6-8,10-11,13,16,24H,5,9,12,14-15,17-19H2,1H3,(H,31,36)(H,32,33)/t24-/s2
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n/an/an/a 0.400n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/s2
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n/an/an/a 0.400n/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in presence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Mus musculus (mouse))
BDBM14853
PNG
(1-[5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl]-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCS(=O)CC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3S/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.400n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203329
PNG
(US9242981, 61)
Show SMILES Cn1c(CN2CCC[C@H](C2)NC(=O)N2CCc3[nH]nc(c3C2)-c2ccncc2)cc2ccccc12
Show InChI InChI=1/C27H31N7O/c1-32-22(15-20-5-2-3-7-25(20)32)17-33-13-4-6-21(16-33)29-27(35)34-14-10-24-23(18-34)26(31-30-24)19-8-11-28-12-9-19/h2-3,5,7-9,11-12,15,21H,4,6,10,13-14,16-18H2,1H3,(H,29,35)(H,30,31)/t21-/s2
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n/an/an/a 0.470n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203322
PNG
(US9242981, 54)
Show SMILES Fc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1
Show InChI InChI=1/C24H26F2N6O/c25-20-4-1-5-21(26)18(20)14-31-11-2-3-17(13-31)28-24(33)32-12-8-22-19(15-32)23(30-29-22)16-6-9-27-10-7-16/h1,4-7,9-10,17H,2-3,8,11-15H2,(H,28,33)(H,29,30)/t17-/s2
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n/an/an/a 0.510n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14860
PNG
(1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2cccnc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H33N5O2/c1-22-11-13-24(14-12-22)37-30(20-29(36-37)32(2,3)4)35-31(38)34-27-15-16-28(26-10-6-5-9-25(26)27)39-19-17-23-8-7-18-33-21-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,34,35,38)
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n/an/an/a 0.520n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203317
PNG
(US9242981, 46)
Show SMILES CN1C[C@@H](NC(=O)N2CCc3[nH]nc(c3C2)-c2ccncc2)[C@@H](C1)c1ccccc1C
Show InChI InChI=1/C24H28N6O/c1-16-5-3-4-6-18(16)19-13-29(2)15-22(19)26-24(31)30-12-9-21-20(14-30)23(28-27-21)17-7-10-25-11-8-17/h3-8,10-11,19,22H,9,12-15H2,1-2H3,(H,26,31)(H,27,28)/t19-,22+/s2
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n/an/an/a 0.700n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14851
PNG
(1-[5-tert-Butyl-2-(6-methoxypyridin-3-yl)-2H-pyraz...)
Show SMILES COc1ccc(cn1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H36N6O4/c1-30(2,3)26-19-27(36(34-26)21-9-12-28(38-4)31-20-21)33-29(37)32-24-10-11-25(23-8-6-5-7-22(23)24)40-18-15-35-13-16-39-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.870n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length MEK1


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 12


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length p38-gamma


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for RIPK1 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length ERK2


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/s2
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for RIPK1 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 15


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ERK8 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203328
PNG
(US9242981, 60)
Show SMILES Cn1cc(CN2CCC[C@H](C2)NC(=O)N2CCc3[nH]nc(c3C2)-c2ccncc2)c2ccccc12
Show InChI InChI=1/C27H31N7O/c1-32-15-20(22-6-2-3-7-25(22)32)16-33-13-4-5-21(17-33)29-27(35)34-14-10-24-23(18-34)26(31-30-24)19-8-11-28-12-9-19/h2-3,6-9,11-12,15,21H,4-5,10,13-14,16-18H2,1H3,(H,29,35)(H,30,31)/t21-/s2
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n/an/an/a 1.12n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203343
PNG
(US9242981, 75)
Show SMILES Cc1noc(c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1/C28H31N7O2/c1-19-23(27(37-33-19)21-6-3-2-4-7-21)17-34-14-5-8-22(16-34)30-28(36)35-15-11-25-24(18-35)26(32-31-25)20-9-12-29-13-10-20/h2-4,6-7,9-10,12-13,22H,5,8,11,14-18H2,1H3,(H,30,36)(H,31,32)/t22-/s2
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US Patent
n/an/an/a 1.36n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14857
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{4-[2...)
Show SMILES C[C@H]1CN(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)C[C@@H](C)O1
Show InChI InChI=1/C33H41N5O3/c1-22-11-13-25(14-12-22)38-31(19-30(36-38)33(4,5)6)35-32(39)34-28-15-16-29(27-10-8-7-9-26(27)28)40-18-17-37-20-23(2)41-24(3)21-37/h7-16,19,23-24H,17-18,20-21H2,1-6H3,(H2,34,35,39)/t23-,24+
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n/an/an/a 1.5n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203327
PNG
(US9242981, 59)
Show SMILES Cc1ccc(CN2CCC[C@H](C2)NC(=O)N2CCc3[nH]nc(c3C2)-c2ccncc2)s1
Show InChI InChI=1/C23H28N6OS/c1-16-4-5-19(31-16)14-28-11-2-3-18(13-28)25-23(30)29-12-8-21-20(15-29)22(27-26-21)17-6-9-24-10-7-17/h4-7,9-10,18H,2-3,8,11-15H2,1H3,(H,25,30)(H,26,27)/t18-/s2
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US Patent
n/an/an/a 1.51n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203344
PNG
(US9242981, 76)
Show SMILES Cc1onc(c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1/C28H31N7O2/c1-19-23(27(33-37-19)20-6-3-2-4-7-20)17-34-14-5-8-22(16-34)30-28(36)35-15-11-25-24(18-35)26(32-31-25)21-9-12-29-13-10-21/h2-4,6-7,9-10,12-13,22H,5,8,11,14-18H2,1H3,(H,30,36)(H,31,32)/t22-/s2
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n/an/an/a 1.55n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14843
PNG
(1-[5-(1-Methylcyclohexyl)-2-phenyl-2H-pyrazol-3-yl...)
Show SMILES CC1(CCCCC1)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C33H39N5O3/c1-33(16-8-3-9-17-33)30-24-31(38(36-30)25-10-4-2-5-11-25)35-32(39)34-28-14-15-29(27-13-7-6-12-26(27)28)41-23-20-37-18-21-40-22-19-37/h2,4-7,10-15,24H,3,8-9,16-23H2,1H3,(H2,34,35,39)
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n/an/an/a 1.90n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM203330
PNG
(US9242981, 62)
Show SMILES CC(=O)n1cc(CN2CCC[C@H](C2)NC(=O)N2CCc3[nH]nc(c3C2)-c2ccncc2)c2ccccc12
Show InChI InChI=1/C28H31N7O2/c1-19(36)35-16-21(23-6-2-3-7-26(23)35)15-33-13-4-5-22(17-33)30-28(37)34-14-10-25-24(18-34)27(32-31-25)20-8-11-29-12-9-20/h2-3,6-9,11-12,16,22H,4-5,10,13-15,17-18H2,1H3,(H,30,37)(H,31,32)/t22-/s2
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US Patent
n/an/an/a 2.10n/an/an/an/a30



Merck Sharp & Dohme Corp

US Patent


Assay Description
The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluoresc...


US Patent US9242981 (2016)


BindingDB Entry DOI: 10.7270/Q2GM864G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 12


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 2.90n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for p38-gamma kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50341342
PNG
(6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
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n/an/an/a 3n/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of JNK3


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14838
PNG
(1-(5-iso-Propyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)
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n/an/an/a 3.40n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM14861
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{4-[2...)
Show SMILES COc1ccc(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)cc1OC
Show InChI InChI=1S/C35H38N4O4/c1-23-11-14-25(15-12-23)39-33(22-32(38-39)35(2,3)4)37-34(40)36-28-16-18-29(27-10-8-7-9-26(27)28)43-20-19-24-13-17-30(41-5)31(21-24)42-6/h7-18,21-22H,19-20H2,1-6H3,(H2,36,37,40)
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n/an/an/a 3.5n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/s2
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n/an/an/a 3.5n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to MEK1


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/s2
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n/an/an/a 3.5n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for MEK1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50466038
PNG
(CHEMBL4281823)
Show SMILES CCn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C25H22F3N5O2/c1-2-32-13-19(22-23(29)30-14-31-24(22)32)16-6-7-20-17(12-16)8-9-33(20)21(34)11-15-4-3-5-18(10-15)35-25(26,27)28/h3-7,10,12-14H,2,8-9,11H2,1H3,(H2,29,30,31)
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n/an/an/a 4.40n/an/an/an/an/a



Sichuan University/Collaborative Innovation Center of Biotherapy

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by Kinomescan method


J Med Chem 61: 11398-11414 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 15


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/s2
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n/an/an/a 4.90n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to ERK8


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
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