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Structure paper

TitleStructure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 5, Page 1049-, Year 2014
Publish dateApr 24, 2014 (structure data deposition date)
AuthorsBuijnsters, P. / De Angelis, M. / Langlois, X. / Rombouts, F.J.R. / Sanderson, W. / Tresadern, G. / Ritchie, A. / Trabanco, A.A. / Vanhoof, G. / Roosbroeck, Y.V. / Andres, J.
External linksAcs Med. Chem. Lett. / PubMed:25221665
MethodsX-ray diffraction
Resolution1.9 - 2.5 Å
Structure data

PDB-4d08:
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4d09:
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-Q2T:
1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-788:
N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BINDING SITES / CATALYTIC DOMAIN / CYCLIC NUCLEOTIDE PHOSPHODIESTERASES / TYPE 2 / TYPE 4 / DISEASE MODELS / ANIMAL / DRUG EVALUATION / PRECLINICAL / PHOSPHODIESTERASE 2 INHIBITORS / PHOSPHODIESTERASE INHIBITORS / PROTEIN BINDING / STRUCTURE-ACTIVITY RELATIONSHIP

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