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TitleDiscovery of Phospholipase D Inhibitors with Improved Drug-like Properties and Central Nervous System Penetrance.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 13, Page 665-673, Year 2022
Publish dateNov 19, 2021 (structure data deposition date)
AuthorsMay-Dracka, T.L. / Gao, F. / Hopkins, B.T. / Hronowski, X. / Chen, T. / Chodaparambil, J.V. / Metrick, C.M. / Cullivan, M. / Enyedy, I. / Kaliszczak, M. ...May-Dracka, T.L. / Gao, F. / Hopkins, B.T. / Hronowski, X. / Chen, T. / Chodaparambil, J.V. / Metrick, C.M. / Cullivan, M. / Enyedy, I. / Kaliszczak, M. / Kankel, M.W. / Marx, I. / Michell-Robinson, M.A. / Murugan, P. / Kumar, P.R. / Rooney, M. / Schuman, E. / Sen, A. / Wang, T. / Ye, T. / Peterson, E.A.
External linksAcs Med. Chem. Lett. / PubMed:35450377
MethodsX-ray diffraction
Resolution2.9 Å
Structure data

PDB-7svp:
Structure of compound 34 bound to human Phospholipase D2 catalytic domain
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-CI0:
1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / phosphodiesterase / HKD motif / HYDROLASE-HYDROLASE INHIBITOR complex

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