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TitleShifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Journal, issue, pagesEur. J. Med. Chem., Vol. 254, Page 115347-115347, Year 2023
Publish dateNov 2, 2022 (structure data deposition date)
AuthorsRak, M. / Tesch, R. / Berger, L.M. / Shevchenko, E. / Raab, M. / Tjaden, A. / Zhubi, R. / Balourdas, D.I. / Joerger, A.C. / Poso, A. ...Rak, M. / Tesch, R. / Berger, L.M. / Shevchenko, E. / Raab, M. / Tjaden, A. / Zhubi, R. / Balourdas, D.I. / Joerger, A.C. / Poso, A. / Kramer, A. / Elson, L. / Lucic, A. / Kronenberger, T. / Hanke, T. / Strebhardt, K. / Sanhaji, M. / Knapp, S.
External linksEur. J. Med. Chem. / PubMed:37094449
MethodsX-ray diffraction
Resolution1.5 - 1.72 Å
Structure data

PDB-8bin:
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-8bio:
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8bzi:
Human MST3 (STK24) kinase in complex with inhibitor MR39
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-QRR:
8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

ChemComp-HOH:
WATER

ChemComp-QRD:
8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

ChemComp-SJL:
8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / EPHA2 / ECK / Typ I Inhibitor / selective kinase inhibitors / structure-based drug design

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