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Fragment-Based Design of Selective Nanomolar Ligands of the CREBBP Bromodomain.
Unzue A, Xu M, Dong J, Wiedmer L, Spiliotopoulos D, Caflisch A, Nevado C. Unzue A, et al. J Med Chem. 2016 Feb 25;59(4):1350-6. doi: 10.1021/acs.jmedchem.5b00172. Epub 2015 Jul 15. J Med Chem. 2016. PMID: 26043365
The selectivity for the CREBBP bromodomain over other human bromodomain subfamilies has achieved by a benzoate moiety which was predicted by docking to be involved in favorable electrostatic interactions with the Arg1173 side chain, a prediction that could be verifi …
The selectivity for the CREBBP bromodomain over other human bromodomain subfamilies has achieved by a benzoate moiety which was predi …
Discovery of CREBBP Bromodomain Inhibitors by High-Throughput Docking and Hit Optimization Guided by Molecular Dynamics.
Xu M, Unzue A, Dong J, Spiliotopoulos D, Nevado C, Caflisch A. Xu M, et al. Among authors: unzue a. J Med Chem. 2016 Feb 25;59(4):1340-9. doi: 10.1021/acs.jmedchem.5b00171. Epub 2015 Jul 15. J Med Chem. 2016. PMID: 26125948
The synthesis of only two derivatives of 1 yielded the 4-acylpyrrole 6 which shows a single-digit micromolar affinity for the CREBBP bromodomain and a ligand efficiency of 0.34 kcal/mol per non-hydrogen atom. Optimization of the acylbenzene hit 9 resulted in a …
The synthesis of only two derivatives of 1 yielded the 4-acylpyrrole 6 which shows a single-digit micromolar affinity for the CREBBP …
Iriomoteolides: novel chemical tools to study actin dynamics.
Unzue A, Cribiú R, Hoffman MM, Knehans T, Lafleur K, Caflisch A, Nevado C. Unzue A, et al. Chem Sci. 2018 Apr 3;9(15):3793-3802. doi: 10.1039/c7sc04286h. eCollection 2018 Apr 21. Chem Sci. 2018. PMID: 29780512 Free PMC article.
13 results