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TitleDiscovery and optimization of cyclohexane-1,4-diamines as allosteric MALT1 inhibitors.
Journal, issue, pagesEur. J. Med. Chem., Vol. 227, Page 113925-113925, Year 2021
Publish dateJul 30, 2021 (structure data deposition date)
AuthorsSchiesser, S. / Hajek, P. / Pople, H.E. / Kack, H. / Oster, L. / Cox, R.J.
External linksEur. J. Med. Chem. / PubMed:34742013
MethodsX-ray diffraction
Resolution2.19 - 2.199 Å
Structure data

PDB-7pav:
MALT1 in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.199 Å

PDB-7paw:
MALT1 in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

ChemComp-6IO:
~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

ChemComp-HOH:
WATER

ChemComp-6IT:
~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Paracaspase / inhibitor complex / CBM complex

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