Batiste, Laurent published the artcileChemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple), SDS of cas: 850429-74-2, the publication is ACS Central Science (2018), 4(2), 180-188, database is CAplus and MEDLINE.
Expanding the chem. space and simultaneously ensuring synthetic accessibility is of upmost importance, not only for the discovery of effective binders for novel protein classes, but more importantly, for the development of compounds against hard-to-drug proteins. Here, the authors present AutoCouple, a de novo approach to computational ligand design focused on the diversity-oriented generation of chem. entities via virtual couplings. In a benchmark application, chem. diverse compounds with low-nanomolar potency for the CBP bromodomain and unprecedented selectivity (up to 1500 fold) against the BRD4(1) bromodomain were achieved by the synthesis of ∼50 derivatives of the original fragment. The binding mode was confirmed by x-ray crystallog., target engagement in cells was demonstrated and anti-proliferative activity showcased in three cancer cell lines. These results reveal AutoCouple as a useful in silico coupling method to expand the chem. space in hit optimization campaigns resulting in potent, selective and cell permeable bromodomain ligands.
ACS Central Science published new progress about 850429-74-2. 850429-74-2 belongs to bromides-buliding-blocks, auxiliary class Morpholine,Bromide,Sulfamide,Benzene, name is 4-((3-Bromo-4-methylphenyl)sulfonyl)morpholine, and the molecular formula is C11H14BrNO3S, SDS of cas: 850429-74-2.
Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary