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TitleDiscovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 126715-126715, Year 2020
Publish dateMar 25, 2019 (structure data deposition date)
AuthorsZhou, H. / McGowan, M.A. / Lipford, K. / Christopher, M. / Fradera, X. / Witter, D. / Lesburg, C.A. / Li, C. / Methot, J.L. / Lampe, J. ...Zhou, H. / McGowan, M.A. / Lipford, K. / Christopher, M. / Fradera, X. / Witter, D. / Lesburg, C.A. / Li, C. / Methot, J.L. / Lampe, J. / Achab, A. / Shaffer, L. / Goldenblatt, P. / Shah, S. / Bass, A. / Schroeder, G. / Chen, D. / Zeng, H. / Augustin, M.A. / Katz, J.D.
External linksBioorg. Med. Chem. Lett. / PubMed:31757666
MethodsX-ray diffraction
Resolution2.58 - 2.77 Å
Structure data

PDB-6oco:
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-6ocu:
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29
Method: X-RAY DIFFRACTION / Resolution: 2.77 Å

Chemicals

ChemComp-M5V:
4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile

ChemComp-HOH:
WATER

ChemComp-M5D:
5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile

Source
  • homo sapiens (human)
  • bos taurus (domestic cattle)
Keywordstransferase/transferase inhibitor / PI3KDELTA KINASE / TRANSFERASE / transferase-transferase inhibitor complex

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