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Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Dalle Vedove A, Cazzanelli G, Batiste L, Marchand JR, Spiliotopoulos D, Corsi J, D'Agostino VG, Caflisch A, Lolli G. Dalle Vedove A, et al. Among authors: spiliotopoulos d. ACS Med Chem Lett. 2022 Aug 3;13(9):1434-1443. doi: 10.1021/acsmedchemlett.2c00173. eCollection 2022 Sep 8. ACS Med Chem Lett. 2022. PMID: 36105334 Free PMC article.
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 ( …
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
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.
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 …
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.
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