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TitleDesign and identification of brain-penetrant, potent, and selective 1,3-oxazole-based cholesterol 24-hydroxylase (CH24H) inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 124, Page 118182-118182, Year 2025
Publish dateMar 5, 2025 (structure data deposition date)
AuthorsIto, Y. / Kimura, E. / Nomura, I. / Watanabe, E. / Yano, J. / Skene, R. / Miyamoto, M. / Ishii, T. / Nishi, T. / Koike, T.
External linksBioorg. Med. Chem. / PubMed:40215592
MethodsX-ray diffraction
Resolution1.7 - 2.29 Å
Structure data

PDB-9nnj:
Crystal structure of CYP46A1 with 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide (compound 2)
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-9nnm:
Crystal structure of CYP46A1 with 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide (compound 3f)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-9nno:
Crystal structure of CYP46A1 with N-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide (compound 4l)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

PDB-1bzb:
GLYCOSYLATED EEL CALCITONIN

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

PDB-1bza:
BETA-LACTAMASE TOHO-1 FROM ESCHERICHIA COLI TUH12191

PDB-1by9:
CRYSTAL STRUCTURE OF THE E2 DNA-BINDING DOMAIN FROM HUMAN PAPILLOMAVIRUS TYPE-16: IMPLICATIONS FOR ITS DNA BINDING-SITE SELECTION MECHANISM

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / Inhibitor / Complex / CH24H / HYDROLASE-INHIBITOR complex

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