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TitleDiscovery of Macrocyclic Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors that Demonstrate Potent Cellular Efficacy and In Vivo Activity in a Mouse Solid Tumor Xenograft Model.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 18553-18578, Year 2025
Publish dateAug 4, 2025 (structure data deposition date)
AuthorsTarr, J.C. / Jeon, K. / Veerasamy, N. / Aichinger, M. / Salovich, J.M. / Zhao, B. / Sensintaffar, J.L. / Arnhof, H. / Wunberg, T. / Sgubin, D. ...Tarr, J.C. / Jeon, K. / Veerasamy, N. / Aichinger, M. / Salovich, J.M. / Zhao, B. / Sensintaffar, J.L. / Arnhof, H. / Wunberg, T. / Sgubin, D. / Arnold, A. / Vekariya, R.H. / Christov, P.P. / Kim, K. / Fuchs, J.E. / Karier, P. / Betzemeier, B. / Van Meveren, M. / Miriyala, N. / Olejniczak, E.T. / Engelhardt, H. / Lee, T. / McConnell, D. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:40864607
MethodsX-ray diffraction
Resolution1.95 - 2.068 Å
Structure data

PDB-9pw6:
Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8
Method: X-RAY DIFFRACTION / Resolution: 2.068 Å

PDB-9pw7:
Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

PDB-1cl3:
MOLECULAR INSIGHTS INTO PEBP2/CBF-SMMHC ASSOCIATED ACUTE LEUKEMIA REVEALED FROM THE THREE-DIMENSIONAL STRUCTURE OF PEBP2/CBF BETA

ChemComp-HOH:
WATER

PDB-1cl6:
CRYSTAL STRUCTURES OF FERRIC-NO COMPLEXES OF FUNGAL NITRIC OXIDE REDUCTASE AND ITS SER286 MUTANTS AT CRYOGENIC TEMPERATURE

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / Mcl-1 / cancer / drug discovery / FBDD

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