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TitleDiscovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 419-432, Year 2015
Publish dateAug 5, 2014 (structure data deposition date)
AuthorsHenderson, J.L. / Kormos, B.L. / Hayward, M.M. / Coffman, K.J. / Jasti, J. / Kurumbail, R.G. / Wager, T.T. / Verhoest, P.R. / Noell, G.S. / Chen, Y. ...Henderson, J.L. / Kormos, B.L. / Hayward, M.M. / Coffman, K.J. / Jasti, J. / Kurumbail, R.G. / Wager, T.T. / Verhoest, P.R. / Noell, G.S. / Chen, Y. / Needle, E. / Berger, Z. / Steyn, S.J. / Houle, C. / Hirst, W.D. / Galatsis, P.
External linksJ. Med. Chem. / PubMed:25353650
MethodsX-ray diffraction
Resolution1.63 - 1.79 Å
Structure data

PDB-4u8z:
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475)
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-4w8d:
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-4w8e:
Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-3FE:
3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

ChemComp-HOH:
WATER

ChemComp-3JA:
5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

ChemComp-3JB:
3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / MST3 / pyrrolopyrimidine / inhibitor / kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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