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Structure paper

TitleDesign and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket
Journal, issue, pagesBioorg. Med. Chem., Vol. 24, Page 3447-3455, Year 2016
Publish dateApr 5, 2016 (structure data deposition date)
AuthorsYoshikawa, M. / Hitaka, T. / Hasui, T. / Fushimi, M. / Kunitomo, J. / Kokubo, H. / Oki, H. / Nakashima, K. / Taniguchi, T.
External linksBioorg. Med. Chem. / PubMed:27301679
MethodsX-ray diffraction
Resolution2.4 - 2.9 Å
Structure data

PDB-5b4k:
Crystal structure of the catalytic domain of human PDE10A complexed with N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-5b4l:
Crystal structure of the catalytic domain of human PDE10A complexed with 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-6DT:
N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine

ChemComp-HOH:
WATER

ChemComp-6DW:
1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

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

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