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Structure paper

TitleSmall-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
Journal, issue, pagesMEDCHEMCOMM, Year 2014
Publish dateNov 22, 2013 (structure data deposition date)
AuthorsHumphrey, J.M. / Yang, E.X. / Am Ende, C.W. / Arnold, E.P. / Head, J.L. / Jenkinsonb, S. / Lebel, L.A. / Liras, S. / Pandit, J. / Samas, B. ...Humphrey, J.M. / Yang, E.X. / Am Ende, C.W. / Arnold, E.P. / Head, J.L. / Jenkinsonb, S. / Lebel, L.A. / Liras, S. / Pandit, J. / Samas, B. / Vajdos, F. / Simons, S.P. / Evdokimova, A. / Mansour, M. / Menniti, F.S.
External linksMEDCHEMCOMM / Search PubMed
MethodsX-ray diffraction
Resolution1.9 - 2.4 Å
Structure data

PDB-4npv:
Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4npw:
Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-0NK:
6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine

ChemComp-MG:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-0NY:
7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine

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

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