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Page 1
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: spiliotopoulos d. 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: spiliotopoulos d. 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 ( …
Fragment-based in silico screening of bromodomain ligands.
Spiliotopoulos D, Caflisch A. Spiliotopoulos D, et al. Drug Discov Today Technol. 2016 Mar;19:81-90. doi: 10.1016/j.ddtec.2016.06.003. Epub 2016 Jul 21. Drug Discov Today Technol. 2016. PMID: 27769362 Review.
Discovery of BAZ2A bromodomain ligands.
Spiliotopoulos D, Wamhoff EC, Lolli G, Rademacher C, Caflisch A. Spiliotopoulos D, et al. Eur J Med Chem. 2017 Oct 20;139:564-572. doi: 10.1016/j.ejmech.2017.08.028. Epub 2017 Aug 12. Eur J Med Chem. 2017. PMID: 28837921
Ligand retargeting by binding site analogy.
Wiedmer L, Schärer C, Spiliotopoulos D, Hürzeler M, Śledź P, Caflisch A. Wiedmer L, et al. Among authors: spiliotopoulos d. Eur J Med Chem. 2019 Aug 1;175:107-113. doi: 10.1016/j.ejmech.2019.04.037. Epub 2019 Apr 25. Eur J Med Chem. 2019. PMID: 31077996
Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Dolbois A, Batiste L, Wiedmer L, Dong J, Brütsch M, Huang D, Deerain NM, Spiliotopoulos D, Cheng-Sánchez I, Laul E, Nevado C, Śledź P, Caflisch A. Dolbois A, et al. Among authors: spiliotopoulos d. ACS Med Chem Lett. 2020 Jun 30;11(8):1573-1580. doi: 10.1021/acsmedchemlett.0c00080. eCollection 2020 Aug 13. ACS Med Chem Lett. 2020. PMID: 32832026 Free PMC article.
23 results