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TitleStructure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 4370-4382, Year 2019
Publish dateOct 23, 2018 (structure data deposition date)
AuthorsMethot, J.L. / Zhou, H. / Kattar, S.D. / McGowan, M.A. / Wilson, K. / Garcia, Y. / Deng, Y. / Altman, M. / Fradera, X. / Lesburg, C. ...Methot, J.L. / Zhou, H. / Kattar, S.D. / McGowan, M.A. / Wilson, K. / Garcia, Y. / Deng, Y. / Altman, M. / Fradera, X. / Lesburg, C. / Fischmann, T. / Li, C. / Alves, S. / Shah, S. / Fernandez, R. / Goldenblatt, P. / Hill, A. / Shaffer, L. / Chen, D. / Tong, V. / McLeod, R.L. / Yu, H. / Bass, A. / Kemper, R. / Gatto, N.T. / LaFranco-Scheuch, L. / Trotter, B.W. / Guzi, T. / Katz, J.D.
External linksJ. Med. Chem. / PubMed:30986068
MethodsX-ray diffraction
Resolution3.06 - 3.09 Å
Structure data

PDB-6mul:
Murine PI3K delta kinsae domain - cpd 1
Method: X-RAY DIFFRACTION / Resolution: 3.09 Å

PDB-6mum:
Murine PI3K delta kinsae domain - cpd 3
Method: X-RAY DIFFRACTION / Resolution: 3.06 Å

Chemicals

ChemComp-K4A:
1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

ChemComp-K47:
[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE / PHOSPHOINOSITIDE 3-KINASE / ISOFORM-SPECIFIC INHIBITORS / INFLAMMATORY DISORDERS

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