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TitleNovel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 671-686, Year 2016
Publish dateNov 12, 2015 (structure data deposition date)
AuthorsZech, S.G. / Kohlmann, A. / Zhou, T. / Li, F. / Squillace, R.M. / Parillon, L.E. / Greenfield, M.T. / Miller, D.P. / Qi, J. / Thomas, R.M. ...Zech, S.G. / Kohlmann, A. / Zhou, T. / Li, F. / Squillace, R.M. / Parillon, L.E. / Greenfield, M.T. / Miller, D.P. / Qi, J. / Thomas, R.M. / Wang, Y. / Xu, Y. / Miret, J.J. / Shakespeare, W.C. / Zhu, X. / Dalgarno, D.C.
External linksJ. Med. Chem. / PubMed:26700752
MethodsX-ray diffraction
Resolution2.35 - 2.5 Å
Structure data

PDB-5eqe:
Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5eqp:
Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37)
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-5eqy:
Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-5R8:
[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine

ChemComp-HOH:
WATER

ChemComp-5R9:
6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

ChemComp-5RA:
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Kinase / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex / complex / drug target

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