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-Structure paper
Title | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. |
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Journal, issue, pages | J. Med. Chem., Vol. 63, Page 12887-12910, Year 2020 |
Publish date | Jul 6, 2020 (structure data deposition date) |
Authors | Tresadern, G. / Velter, I. / Trabanco, A.A. / Van den Keybus, F. / Macdonald, G.J. / Somers, M.V.F. / Vanhoof, G. / Leonard, P.M. / Lamers, M.B.A.C. / Van Roosbroeck, Y.E.M. / Buijnsters, P.J.J.A. |
External links | J. Med. Chem. / PubMed:33105987 |
Methods | X-ray diffraction |
Resolution | 1.88 - 2.35 Å |
Structure data | PDB-6znd: PDB-6zqz: |
Chemicals | ChemComp-ZN: ChemComp-MG: ChemComp-QMZ: ChemComp-HOH: ChemComp-QOQ: |
Source |
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Keywords | HYDROLASE / PDE2A inhibitor / FEP / SBDD / Free energy perturbation / molecular dynamics / Alzheimers disease / phosphodiesterase / molecular design / binding free energy |