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Compile Data Set for Download or QSAR

Found 14618 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 14


(Homo sapiens (human))
BDBM50361467
PNG
(CHEMBL1938400)
Show SMILES CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(n1)-c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
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n/an/an/a 0.00100n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human p38alpha MAPK by surface plasmon resonance method


J Med Chem 54: 7797-814 (2011)


Article DOI: 10.1021/jm200677b
BindingDB Entry DOI: 10.7270/Q2HX1D4Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.0300n/an/an/an/an/a



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))
BDBM203368
PNG
(US9242981, 113)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)N1CCc2[nH]nc(c2C1)-c1ccc2nccn2c1
Show InChI InChI=1S/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-/m1/s1
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n/an/an/a 0.0300n/an/an/an/an/a



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 14


(Homo sapiens (human))
BDBM50314789
PNG
(CHEMBL1088796 | N-cyclopropyl-3-(1-(2-fluorophenyl...)
Show SMILES Cc1ccc(cc1-c1ccc2c(nncc2c1)-c1ccccc1F)C(=O)NC1CC1
Show InChI InChI=1S/C25H20FN3O/c1-15-6-7-17(25(30)28-19-9-10-19)13-22(15)16-8-11-20-18(12-16)14-27-29-24(20)21-4-2-3-5-23(21)26/h2-8,11-14,19H,9-10H2,1H3,(H,28,30)
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n/an/an/a 0.0500n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha by scintillation proximity assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
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=1S/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/an/a



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
Mitogen-activated protein kinase 14


(Homo sapiens (human))
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 0.0900n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


J Med Chem 46: 4669-75 (2003)


Article DOI: 10.1021/jm030120s
BindingDB Entry DOI: 10.7270/Q2833Q8J
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=1S/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-/m0/s1
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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
Mitogen-activated protein kinase 14


(Homo sapiens (human))
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 0.0970n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00656-5
BindingDB Entry DOI: 10.7270/Q2CR5SSB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(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 0.0980n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to full-length GST-tagged p38alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 20: 5787-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.097
BindingDB Entry DOI: 10.7270/Q2MC907J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(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 0.0980n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00656-5
BindingDB Entry DOI: 10.7270/Q2CR5SSB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(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 0.100n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


Nat Struct Biol 9: 268-72 (2002)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2CV4FZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(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 0.100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) by exchange curve binding kinetic analysis


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(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 0.100n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


J Med Chem 46: 4669-75 (2003)


Article DOI: 10.1021/jm030120s
BindingDB Entry DOI: 10.7270/Q2833Q8J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.120n/an/an/an/an/a



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=1S/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/an/a



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=1S/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-/m1/s1
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n/an/an/a 0.140n/an/an/an/an/a



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=1S/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-/m1/s1
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n/an/an/a 0.150n/an/an/an/an/a



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=1S/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-/m1/s1
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n/an/an/a 0.150n/an/an/an/an/a



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 14


(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 0.160n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 20: 5217-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.157
BindingDB Entry DOI: 10.7270/Q2WQ040K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50314790
PNG
(CHEMBL1092013 | N-Cyclopropyl-3-(1-(2-fluorophenyl...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H21FN4O2/c1-14-7-8-15(22(30)27-17-9-10-17)11-18(14)19-12-16-13-26-29(23(16)28(2)24(19)31)21-6-4-3-5-20(21)25/h3-8,11-13,17H,9-10H2,1-2H3,(H,27,30)
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n/an/an/a 0.180n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha by scintillation proximity assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
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
Mitogen-activated protein kinase 14


(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 0.200n/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


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
3D
3D Structure (crystal)
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
Mitogen-activated protein kinase 14


(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 0.240n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for p38-alpha; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.25n/an/an/an/an/a



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 14


(Homo sapiens (human))
BDBM50314776
PNG
(CHEMBL1089865 | N-Cyclopropyl-3-(1-(2,6-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H20F2N4O2/c1-13-6-7-14(22(31)28-16-8-9-16)10-17(13)18-11-15-12-27-30(23(15)29(2)24(18)32)21-19(25)4-3-5-20(21)26/h3-7,10-12,16H,8-9H2,1-2H3,(H,28,31)
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n/an/an/a 0.25n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha by scintillation proximity assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50341345
PNG
(6-(2-Chlorophenyl)-8-methyl-2-(tetrahydro-2H-pyran...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(-c2ccccc2Cl)c1=O
Show InChI InChI=1S/C19H19ClN4O2/c1-24-17-12(10-15(18(24)25)14-4-2-3-5-16(14)20)11-21-19(23-17)22-13-6-8-26-9-7-13/h2-5,10-11,13H,6-9H2,1H3,(H,21,22,23)
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n/an/an/a 0.300n/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


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
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=1S/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-/m1/s1
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n/an/an/a 0.300n/an/an/an/an/a



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 14


(Homo sapiens (human))
BDBM50314780
PNG
(CHEMBL1091199 | N-Cyclopropyl-3-(1-(2,4-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-8-5-16(25)11-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)
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n/an/an/a 0.310n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha by scintillation proximity assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.310n/an/an/an/an/a



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 14


(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 0.370n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length p38-alpha


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.370n/an/an/an/an/a



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=1S/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-/m1/s1
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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)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50361468
PNG
(CHEMBL1938736)
Show SMILES CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(nn3-c3ccccc3)C(C)(C)C)cn12
Show InChI InChI=1S/C30H33N7OS/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)39-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38)
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n/an/an/a 0.400n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha MAPK by surface plasmon resonance method


J Med Chem 54: 7797-814 (2011)


Article DOI: 10.1021/jm200677b
BindingDB Entry DOI: 10.7270/Q2HX1D4Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



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))
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 14


(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 0.450n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for p38-alpha 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
3D
3D Structure (crystal)
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=1S/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-/m1/s1
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n/an/an/a 0.470n/an/an/an/an/a



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 14


(Homo sapiens (human))
BDBM50266947
PNG
(2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dime...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C
Show InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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n/an/an/a 0.480n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
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 0.5n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


J Med Chem 46: 4669-75 (2003)


Article DOI: 10.1021/jm030120s
BindingDB Entry DOI: 10.7270/Q2833Q8J
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=1S/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-/m1/s1
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n/an/an/a 0.510n/an/an/an/an/a



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
MAP kinase p38


(Homo sapiens)
BDBM50314776
PNG
(CHEMBL1089865 | N-Cyclopropyl-3-(1-(2,6-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H20F2N4O2/c1-13-6-7-14(22(31)28-16-8-9-16)10-17(13)18-11-15-12-27-30(23(15)29(2)24(18)32)21-19(25)4-3-5-20(21)26/h3-7,10-12,16H,8-9H2,1-2H3,(H,28,31)
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n/an/an/a 0.670n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to p38beta


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
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=1S/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+/m0/s1
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n/an/an/a 0.700n/an/an/an/an/a



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
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