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TitleDesign, synthesis, and structure-activity relationship of TAK-418 and its derivatives as a novel series of LSD1 inhibitors with lowered risk of hematological side effects.
Journal, issue, pagesEur. J. Med. Chem., Vol. 239, Page 114522-114522, Year 2022
Publish dateMay 26, 2022 (structure data deposition date)
AuthorsHattori, Y. / Matsumoto, S. / Morimoto, S. / Daini, M. / Toyofuku, M. / Matsuda, S. / Baba, R. / Murakami, K. / Iwatani, M. / Oki, H. ...Hattori, Y. / Matsumoto, S. / Morimoto, S. / Daini, M. / Toyofuku, M. / Matsuda, S. / Baba, R. / Murakami, K. / Iwatani, M. / Oki, H. / Iwasaki, S. / Matsumiya, K. / Tominari, Y. / Kimura, H. / Ito, M.
External linksEur. J. Med. Chem. / PubMed:35749987
MethodsX-ray diffraction
Resolution2.28 Å
Structure data

PDB-7xw8:
Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418 distomer, FAD-adduct
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-FA8:
[[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYDROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE

ChemComp-I00:
~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Inhibitor / TAK-418 / distomer / FAD-adduct

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