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TitleThe Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 3461-3471, Year 2020
Publish dateOct 9, 2019 (structure data deposition date)
AuthorsGoldberg, F.W. / Finlay, M.R.V. / Ting, A.K.T. / Beattie, D. / Lamont, G.M. / Fallan, C. / Wrigley, G.L. / Schimpl, M. / Howard, M.R. / Williamson, B. ...Goldberg, F.W. / Finlay, M.R.V. / Ting, A.K.T. / Beattie, D. / Lamont, G.M. / Fallan, C. / Wrigley, G.L. / Schimpl, M. / Howard, M.R. / Williamson, B. / Vazquez-Chantada, M. / Barratt, D.G. / Davies, B.R. / Cadogan, E.B. / Ramos-Montoya, A. / Dean, E.
External linksJ. Med. Chem. / PubMed:31851518
MethodsX-ray diffraction
Resolution1.7 - 3.01 Å
Structure data

PDB-6t2w:
Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6t3b:
Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4)
Method: X-RAY DIFFRACTION / Resolution: 3.01 Å

PDB-6t3c:
Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

Chemicals

ChemComp-M9T:
2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-MBW:
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase fold / type I kinase inhibitor / PI3 kinase / structure based drug design

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