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Structure paper

TitleIdentification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 7946-7949, Year 2009
Publish dateSep 10, 2009 (structure data deposition date)
AuthorsVerhoest, P.R. / Proulx-Lafrance, C. / Corman, M. / Chenard, L. / Helal, C.J. / Hou, X. / Kleiman, R. / Liu, S. / Marr, E. / Menniti, F.S. ...Verhoest, P.R. / Proulx-Lafrance, C. / Corman, M. / Chenard, L. / Helal, C.J. / Hou, X. / Kleiman, R. / Liu, S. / Marr, E. / Menniti, F.S. / Schmidt, C.J. / Vanase-Frawley, M. / Schmidt, A.W. / Williams, R.D. / Nelson, F.R. / Fonseca, K.R. / Liras, S.
External linksJ. Med. Chem. / PubMed:19919087
MethodsX-ray diffraction
Resolution2.3 - 2.72 Å
Structure data

PDB-3jsi:
Human phosphodiesterase 9 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.72 Å

PDB-3jsw:
Human PDE9 in complex with selective inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-WTC:
6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChemComp-HOH:
WATER

ChemComp-JAR:
6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / phosphodiesterase / inhibitor / Alternative splicing / cGMP / Manganese / Metal-binding / Phosphoprotein

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