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TitleUse of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 4536-4547, Year 2011
Publish dateFeb 14, 2011 (structure data deposition date)
AuthorsHelal, C.J. / Kang, Z. / Hou, X. / Pandit, J. / Chappie, T.A. / Humphrey, J.M. / Marr, E.S. / Fennell, K.F. / Chenard, L.K. / Fox, C. ...Helal, C.J. / Kang, Z. / Hou, X. / Pandit, J. / Chappie, T.A. / Humphrey, J.M. / Marr, E.S. / Fennell, K.F. / Chenard, L.K. / Fox, C. / Schmidt, C.J. / Williams, R.D. / Chapin, D.S. / Siuciak, J. / Lebel, L. / Menniti, F. / Cianfrogna, J. / Fonseca, K.R. / Nelson, F.R. / O'Connor, R. / Macdougall, M. / McDowell, L. / Liras, S.
External linksJ. Med. Chem. / PubMed:21650160
MethodsX-ray diffraction
Resolution1.8 - 2 Å
Structure data

PDB-3qpn:
Structure of PDE10-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3qpo:
Structure of PDE10-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3qpp:
Structure of PDE10-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-PFK:
6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline

ChemComp-HOH:
WATER

ChemComp-PFR:
7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-PFW:
7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline

Source
  • rattus norvegicus (Norway rat)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Phosphodiesterase Inhibitors / Structure-based drug design / HYDROLASE-HYDROLASE INHIBITOR complex

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