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TitleIdentification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 8345-8379, Year 2022
Publish dateFeb 4, 2022 (structure data deposition date)
AuthorsFairhurst, R.A. / Furet, P. / Imbach-Weese, P. / Stauffer, F. / Rueeger, H. / McCarthy, C. / Ripoche, S. / Oswald, S. / Arnaud, B. / Jary, A. ...Fairhurst, R.A. / Furet, P. / Imbach-Weese, P. / Stauffer, F. / Rueeger, H. / McCarthy, C. / Ripoche, S. / Oswald, S. / Arnaud, B. / Jary, A. / Maira, M. / Schnell, C. / Guthy, D.A. / Wartmann, M. / Kiffe, M. / Desrayaud, S. / Blasco, F. / Widmer, T. / Seiler, F. / Gutmann, S. / Knapp, M. / Caravatti, G.
External linksJ. Med. Chem. / PubMed:35500094
MethodsX-ray diffraction
Resolution2.3 - 2.7 Å
Structure data

PDB-7r26:
PI3K delta in complex with SD5
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7r2b:
PI3Kdelta in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-7tz7:
PI3K alpha in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

Chemicals

ChemComp-SD5:
5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

ChemComp-HOH:
WATER

ChemComp-H5I:
(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

ChemComp-KVJ:
(4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one

Source
  • mus musculus (house mouse)
  • homo sapiens (human)
KeywordsHYDROLASE / kinase / inhibitor / complex / transferase/inhibitor / heterodimer / transferase / transferase-inhibitor complex

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