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TitleDiscovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 9627-9643, Year 2014
Publish dateSep 1, 2014 (structure data deposition date)
AuthorsKunitomo, J. / Yoshikawa, M. / Fushimi, M. / Kawada, A. / Quinn, J.F. / Oki, H. / Kokubo, H. / Kondo, M. / Nakashima, K. / Kamiguchi, N. ...Kunitomo, J. / Yoshikawa, M. / Fushimi, M. / Kawada, A. / Quinn, J.F. / Oki, H. / Kokubo, H. / Kondo, M. / Nakashima, K. / Kamiguchi, N. / Suzuki, K. / Kimura, H. / Taniguchi, T.
External linksJ. Med. Chem. / PubMed:25384088
MethodsX-ray diffraction
Resolution2 - 2.68 Å
Structure data

PDB-3wyk:
Crystal structure of the catalytic domain of PDE10A complexed with 3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3wyl:
Crystal structure of the catalytic domain of PDE10A complexed with 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-3wym:
Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-3KG:
3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one

ChemComp-HOH:
WATER

ChemComp-3KB:
5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one

ChemComp-3K9:
1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-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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