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TitleDiscovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 222-236, Year 2015
Publish dateMay 1, 2014 (structure data deposition date)
AuthorsGeorge, D.M. / Breinlinger, E.C. / Friedman, M. / Zhang, Y. / Wang, J. / Argiriadi, M. / Bansal-Pakala, P. / Barth, M. / Duignan, D.B. / Honore, P. ...George, D.M. / Breinlinger, E.C. / Friedman, M. / Zhang, Y. / Wang, J. / Argiriadi, M. / Bansal-Pakala, P. / Barth, M. / Duignan, D.B. / Honore, P. / Lang, Q. / Mittelstadt, S. / Potin, D. / Rundell, L. / Edmunds, J.J.
External linksJ. Med. Chem. / PubMed:25000588
MethodsX-ray diffraction
Resolution2.07 - 2.6 Å
Structure data

PDB-4q9s:
Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-4q9z:
Human Protein Kinase C Theta in Complex with Compound35 ((1R)-9-(AZETIDIN-3-YLAMINO)-1,8-DIMETHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-30G:
3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

ChemComp-HOH:
WATER

ChemComp-PZW:
(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTransferase/transferase inhibitor / Kinase catalytic domain / Transferase-transferase inhibitor complex / PKC THETA KINASE

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