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Structure paper

TitleFast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 10757-10782, Year 2019
Publish dateAug 1, 2019 (structure data deposition date)
AuthorsRohm, S. / Berger, B.T. / Schroder, M. / Chaikuad, A. / Winkel, R. / Hekking, K.F.W. / Benningshof, J.J.C. / Muller, G. / Tesch, R. / Kudolo, M. ...Rohm, S. / Berger, B.T. / Schroder, M. / Chaikuad, A. / Winkel, R. / Hekking, K.F.W. / Benningshof, J.J.C. / Muller, G. / Tesch, R. / Kudolo, M. / Forster, M. / Laufer, S. / Knapp, S.
External linksJ. Med. Chem. / PubMed:31702918
MethodsX-ray diffraction
Resolution1.6 - 1.95 Å
Structure data

PDB-6sfi:
Crystal structure of p38 alpha in complex with compound 75 (MCP33)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6sfj:
Crystal structure of p38 alpha in complex with compound 77 (MCP41)
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6sfk:
Crystal structure of p38 alpha in complex with compound 81 (MCP42)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-LB5:
~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-LBB:
~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-LB8:
~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / p38a / MAPK / MAPK14 / kinase inhibitor / Structural Genomics / Structural Genomics Consortium / SGC

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