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Structure paper

TitleSynthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Journal, issue, pagesEur. J. Med. Chem., Vol. 207, Page 112797-112797, Year 2020
Publish dateAug 6, 2020 (structure data deposition date)
AuthorsSerran-Aguilera, L. / Mariotto, E. / Rubbini, G. / Castro Navas, F.F. / Marco, C. / Carrasco-Jimenez, M.P. / Ballarotto, M. / Macchiarulo, A. / Hurtado-Guerrero, R. / Viola, G. / Lopez-Cara, L.C.
External linksEur. J. Med. Chem. / PubMed:32977218
MethodsX-ray diffraction
Resolution1.8 - 2.15 Å
Structure data

PDB-7a04:
Structure of human CKa1 in complex with compound b
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7a06:
Structure of human CKa1 in complex with compound o
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-QTK:
1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-QTH:
1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Choline kinase / drugs / cancer / anti proliferative effect / half molecules

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