Author
Keywords
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, the hit rate of the fragment-based in silico approach is about 10% as only 24 putative inhibitors, from an initial library of about 9 million molecules, were tested in vitro.

Year of Publication
2014
Journal
Bioorganic & Medicinal Chemistry Letters
Volume
24
Issue
11
Number of Pages
2493-2496
Date Published
2014 Jun 1
Type of Article
Research Article
ISSN Number
1464-3405
DOI
10.1016/j.bmcl.2014.04.017
Alternate Journal
Bioorg. Med. Chem. Lett.
PMID
24767840
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