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TitleOptimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 638-655, Year 2020
Publish dateDec 10, 2019 (structure data deposition date)
AuthorsHenley, Z.A. / Amour, A. / Barton, N. / Bantscheff, M. / Bergamini, G. / Bertrand, S.M. / Convery, M. / Down, K. / Dumpelfeld, B. / Edwards, C.D. ...Henley, Z.A. / Amour, A. / Barton, N. / Bantscheff, M. / Bergamini, G. / Bertrand, S.M. / Convery, M. / Down, K. / Dumpelfeld, B. / Edwards, C.D. / Grandi, P. / Gore, P.M. / Keeling, S. / Livia, S. / Mallett, D. / Maxwell, A. / Price, M. / Rau, C. / Reinhard, F.B.M. / Rowedder, J. / Rowland, P. / Taylor, J.A. / Thomas, D.A. / Hessel, E.M. / Hamblin, J.N.
External linksJ. Med. Chem. / PubMed:31855425
MethodsX-ray diffraction
Resolution1.9 - 2.4 Å
Structure data

PDB-6tnr:
PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6tns:
PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-NQ2:
~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide

ChemComp-HOH:
WATER

ChemComp-NQ5:
2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE / PI3 Kinase Structure based design

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