Publication: Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking
Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking
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Zhao, H., Gartenmann, L., Dong, J., Spiliotopoulos, D., & Caflisch, A. (2014). Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorganic & Medicinal Chemistry Letters, 24(11), 2493–2496. https://doi.org/10.1016/j.bmcl.2014.04.017
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Abstract
Bromodomains (BRDs) recognize acetyl-lysine modified histone tails mediating epigenetic processes. BRD4, a protein containing two bromodomains, has emerged as an attractive therapeutic target for several types of cancer as well as inflammatory diseases. Using a fragment-based in silico screening approach, we identified two small molecules that bind to the first bromodomain of BRD4 with low-micromolar affinity and favorable ligand efficiency (0.37 kcal/mol per non-hydrogen atom), selectively over other families of bromodomains. Notably
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- Zhao, Hongtao
- Gartenmann, Lisa
- Dong, Jing
- Spiliotopoulos, Dimitrios
- Caflisch, Amedeo
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Zhao, H., Gartenmann, L., Dong, J., Spiliotopoulos, D., & Caflisch, A. (2014). Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorganic & Medicinal Chemistry Letters, 24(11), 2493–2496. https://doi.org/10.1016/j.bmcl.2014.04.017
