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TitleOptimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 2410-2421, Year 2018
Publish dateDec 14, 2017 (structure data deposition date)
AuthorsShaw, S. / Bian, Z. / Zhao, B. / Tarr, J.C. / Veerasamy, N. / Jeon, K.O. / Belmar, J. / Arnold, A.L. / Fogarty, S.A. / Perry, E. ...Shaw, S. / Bian, Z. / Zhao, B. / Tarr, J.C. / Veerasamy, N. / Jeon, K.O. / Belmar, J. / Arnold, A.L. / Fogarty, S.A. / Perry, E. / Sensintaffar, J.L. / Camper, D.V. / Rossanese, O.W. / Lee, T. / Olejniczak, E.T. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:29323899
MethodsX-ray diffraction
Resolution2.75 - 2.9 Å
Structure data

PDB-6bw2:
Mcl-1 complexed with small molecules
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-6bw8:
Mcl-1 complexed with small molecules
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-ECY:
3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid

ChemComp-HOH:
WATER

ChemComp-ECM:
7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / Mcl-1 inhibitor / cancer / structure-based design / drug discovery

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