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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 377.4
BDBM13336
Purchase
Wt: 379.3
BDBM26057
Purchase
Wt: 392.4
BDBM50071867
Wt: 376.4
BDBM50071873
Wt: 506.5
BDBM50110104

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 941 hits in this display   
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))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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PubMed
57n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding 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 (docked)
Ribosomal protein S6 kinase alpha 6


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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PCBioAssay
2.50E+5n/an/an/an/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27P8WRB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 1


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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3.20E+5n/an/an/an/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2765CQQ
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50110104
PNG
(CHEMBL162295 | {4-[6-Morpholin-4-yl-3-(3-trifluoro...)
Show SMILES C[C@H](Nc1nccc(n1)-c1cc(nnc1-c1cccc(c1)C(F)(F)F)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C27H25F3N6O/c1-18(19-6-3-2-4-7-19)32-26-31-11-10-23(33-26)22-17-24(36-12-14-37-15-13-36)34-35-25(22)20-8-5-9-21(16-20)27(28,29)30/h2-11,16-18H,12-15H2,1H3,(H,31,32,33)/t18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 12: 689-92 (2002)


Article DOI: 10.1016/s0960-894x(01)00834-4
BindingDB Entry DOI: 10.7270/Q2930TQS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50071873
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl...)
Show SMILES CS(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
MAP kinase p38 alpha


(Rattus norvegicus)
BDBM50071873
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl...)
Show SMILES CS(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency evaluated against rat p38 kinase


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50071873
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl...)
Show SMILES CS(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human glucagon receptor


Citation and Details

Article DOI: 10.1007/s00044-013-0801-3
BindingDB Entry DOI: 10.7270/Q20G3MM3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50071873
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl...)
Show SMILES CS(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against p38-alpha kinase


Bioorg Med Chem Lett 9: 641-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00081-5
BindingDB Entry DOI: 10.7270/Q2VD6XM1
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens)
BDBM50071873
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl...)
Show SMILES CS(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 8.10n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 beta


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50071867
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2O2S/c1-28(26,27)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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PubMed
n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
MAP kinase p38 alpha


(Rattus norvegicus)
BDBM50071867
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2O2S/c1-28(26,27)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 9.80n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency evaluated against rat p38 kinase


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens)
BDBM50071867
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2O2S/c1-28(26,27)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 beta


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibitory concentration against alpha mitogen activated protein kinase p38 activity


Bioorg Med Chem Lett 14: 5389-94 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.007
BindingDB Entry DOI: 10.7270/Q24Q7TGZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 15n/an/an/an/an/an/a



Eberhard-Karls-University Tu£bingen

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay


J Med Chem 54: 3283-97 (2011)


Article DOI: 10.1021/jm101623p
BindingDB Entry DOI: 10.7270/Q2W959H4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 16n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human receptor-interacting serine-threonine kinase 2 (RIPK2) at 100 uM ATP


J Med Chem 48: 4138-52 (2005)


Article DOI: 10.1021/jm049461b
BindingDB Entry DOI: 10.7270/Q2B56J8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from E. coli


Bioorg Med Chem Lett 11: 9-12 (2001)


Article DOI: 10.1016/s0960-894x(00)00574-6
BindingDB Entry DOI: 10.7270/Q2JM28WH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of mitogen-activated protein kinase p38 alpha 2


Bioorg Med Chem Lett 10: 2051-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00272-9
BindingDB Entry DOI: 10.7270/Q29K49GS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2


Bioorg Med Chem Lett 12: 1559-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00238-x
BindingDB Entry DOI: 10.7270/Q2CV4H28
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Concentration required to inhibit human mitogen activated protein kinase p38 activity


Bioorg Med Chem Lett 14: 5383-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.006
BindingDB Entry DOI: 10.7270/Q28G8K57
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in E. coli.


Bioorg Med Chem Lett 10: 2047-50 (2000)


Article DOI: 10.1016/s0960-894x(00)00270-5
BindingDB Entry DOI: 10.7270/Q2FB526H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50071867
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2O2S/c1-28(26,27)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced p38-related TNF alpha release from human monocytes


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



Eberhard-Karls-University Tübingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK by non-radioactive immunosorbent assay


J Med Chem 50: 1213-21 (2007)


Article DOI: 10.1021/jm061097o
BindingDB Entry DOI: 10.7270/Q2QZ29NS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 35n/an/an/an/a7.537



German University in Cairo



Assay Description
Kinase assay using p38alpha MAP.


J Comb Chem 12: 559-65 (2010)


Article DOI: 10.1021/cc1000488
BindingDB Entry DOI: 10.7270/Q2FT8JN3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP Kinase p38 alpha Mutant (G110A)


(Mus musculus (mouse))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 37n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 37n/an/an/an/an/an/a



Eberhard-Karls-University T£bingen

Curated by ChEMBL


Assay Description
Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2


J Med Chem 55: 7862-74 (2012)


Article DOI: 10.1021/jm300951u
BindingDB Entry DOI: 10.7270/Q22J6D1F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glucagon receptor


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 37n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human glucagon receptor


Citation and Details

Article DOI: 10.1007/s00044-013-0801-3
BindingDB Entry DOI: 10.7270/Q20G3MM3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 38n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 14: 919-23 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.023
BindingDB Entry DOI: 10.7270/Q28050V6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 38n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 14 (P38 alpha) at 100 uM ATP


J Med Chem 48: 4138-52 (2005)


Article DOI: 10.1021/jm049461b
BindingDB Entry DOI: 10.7270/Q2B56J8X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 39n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human p38-alpha kinase


Bioorg Med Chem Lett 18: 1772-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.033
BindingDB Entry DOI: 10.7270/Q2542PFD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 39n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha activity by ELISA


Bioorg Med Chem Lett 20: 4819-24 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.102
BindingDB Entry DOI: 10.7270/Q2V40W66
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 39n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 40n/an/an/an/an/an/a



Eberhard-Karls-University

Curated by ChEMBL


Assay Description
Inhibition of p38alpha by immunosorbent based kinase assay


J Med Chem 55: 5868-77 (2012)


Article DOI: 10.1021/jm300327h
BindingDB Entry DOI: 10.7270/Q2CV4JTJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 40n/an/an/an/an/an/a



Eberhard-Karls-University

Curated by ChEMBL


Assay Description
Inhibition of p38alpha by Cherenkov counting


J Med Chem 52: 7618-30 (2009)


Article DOI: 10.1021/jm9005127
BindingDB Entry DOI: 10.7270/Q28K7961
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 44n/an/an/an/an/an/a



Eberhard Karls University of Tubingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 53: 4798-802 (2010)


Article DOI: 10.1021/jm100161q
BindingDB Entry DOI: 10.7270/Q2154H7H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 45n/an/an/an/an/an/a



Eberhard Karls University of Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38-alpha MAPK


J Med Chem 51: 2580-4 (2008)


Article DOI: 10.1021/jm701343f
BindingDB Entry DOI: 10.7270/Q2ZS2XDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro (UFRJ)

Curated by ChEMBL


Assay Description
Inhibitory concentration against p38 alpha MAP kinase (Experimental value)


Bioorg Med Chem Lett 15: 3506-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.107
BindingDB Entry DOI: 10.7270/Q22J6BC3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of MAPK14


J Med Chem 53: 2681-94 (2010)


Article DOI: 10.1021/jm901443h
BindingDB Entry DOI: 10.7270/Q2XP75W8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human MAPK p38alpha


Bioorg Med Chem 18: 2204-18 (2010)


Article DOI: 10.1016/j.bmc.2010.01.070
BindingDB Entry DOI: 10.7270/Q27945MJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 11: 1123-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00163-9
BindingDB Entry DOI: 10.7270/Q2028QTS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



University of T£bingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP


J Med Chem 56: 241-53 (2013)


Article DOI: 10.1021/jm301539x
BindingDB Entry DOI: 10.7270/Q2TB187B
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 48n/an/an/an/a7.537



University of Texas Southwestern Medical Center at Dallas



Assay Description
Kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 0.17 mM ATP/[gamma-32P] ATP. 32P incorp...


Structure 6: 1117-28 (1998)


BindingDB Entry DOI: 10.7270/Q2XP7351
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 50n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
BindingDB Entry DOI: 10.7270/Q2R78FZT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 50n/an/an/an/an/an/a



Eberhard-Karls-Universität

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK (unknown origin) by cell-free enzyme immunosorbent assay


J Med Chem 52: 1778-82 (2009)


Article DOI: 10.1021/jm801291f
BindingDB Entry DOI: 10.7270/Q21836C7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 55n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of human p38alpha by FRET assay


Bioorg Med Chem Lett 21: 4130-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.114
BindingDB Entry DOI: 10.7270/Q2NP25DM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP Kinase p38 alpha Mutant (G110D)


(Mus musculus (mouse))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 56n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 62n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 4122-49 (2008)


Article DOI: 10.1021/jm701529q
BindingDB Entry DOI: 10.7270/Q2W37X67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50071873
PNG
(4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl...)
Show SMILES CS(=O)c1ccc(cc1)-c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C22H17FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of c-Jun N-terminal kinase 2-beta 1


Bioorg Med Chem Lett 8: 2689-94 (1999)


Article DOI: 10.1016/s0960-894x(98)00495-8
BindingDB Entry DOI: 10.7270/Q27D2T9N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 68n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 70n/an/an/an/an/an/a



Pfizer Corporation

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 19: 5851-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.082
BindingDB Entry DOI: 10.7270/Q2HM59DG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 72n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro (UFRJ)

Curated by ChEMBL


Assay Description
Inhibitory concentration against p38 alpha MAP kinase calculated by CoMFA model; FlexX score=-22.2kcal/mol


Bioorg Med Chem Lett 15: 3506-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.107
BindingDB Entry DOI: 10.7270/Q22J6BC3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Displayed 1 to 50 (of 941 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
JNK2/JNK3

(Homo sapiens (human))
BDBM26057
JPEG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
GoogleScholar
PDB
PC cid
PC sid
n/an/an/a5.097.4025



Burnham Institute for Medical Research





Proc Natl Acad Sci U S A 105: 16809-13 (2008)

Mitogen-Activated Protein Kinase 9 (JNK2) Mutant (C162S)

(Homo sapiens (human))
BDBM26057
JPEG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
GoogleScholar
PDB
PC cid
PC sid
n/an/an/a4.297.4025



Burnham Institute for Medical Research





Proc Natl Acad Sci U S A 105: 16809-13 (2008)

Mitogen-Activated Protein Kinase 9 (JNK2) Mutant (R127A)

(Homo sapiens (human))
BDBM26057
JPEG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
GoogleScholar
PDB
PC cid
PC sid
n/an/an/a4.837.4025



Burnham Institute for Medical Research





Proc Natl Acad Sci U S A 105: 16809-13 (2008)