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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. Among authors: dong j. 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 verified a posterior …
The selectivity for the CREBBP bromodomain over other human bromodomain subfamilies has achieved by a benzoate moiety which was predicted by …
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: dong j. 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
Optimization of the acylbenzene hit 9 resulted in a series of derivatives with nanomolar potencies, good ligand efficiency and selectivity (see Unzue, A.; Xu, M.; Dong, J.; Wiedmer, L.; Spiliotopoulos, D.; Caflisch, A.; Nevado, C.Fragment-Based Design of Selective N …
Optimization of the acylbenzene hit 9 resulted in a series of derivatives with nanomolar potencies, good ligand efficiency and selectivity ( …
Understanding the mechanism of action of pyrrolo[3,2-b]quinoxaline-derivatives as kinase inhibitors.
Unzue A, Jessen-Trefzer C, Spiliotopoulos D, Gaudio E, Tarantelli C, Dong J, Zhao H, Pachmayr J, Zahler S, Bernasconi E, Sartori G, Cascione L, Bertoni F, Śledź P, Caflisch A, Nevado C. Unzue A, et al. Among authors: dong j. RSC Med Chem. 2020 May 19;11(6):665-675. doi: 10.1039/d0md00049c. eCollection 2020 Jun 1. RSC Med Chem. 2020. PMID: 33479666 Free PMC article.
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