Application of 865660-15-7On June 1, 2017, Spiliotopoulos, Dimitrios; Zhu, Jian; Wamhoff, Eike-Christian; Deerain, Nicholas; Marchand, Jean-Remy; Aretz, Jonas; Rademacher, Christoph; Caflisch, Amedeo published an article in Bioorganic & Medicinal Chemistry Letters. The article was 《Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain》. The article mentions the following:
Overexpression of the CREB-binding protein (CBP), a bromodomain-containing transcription coactivator involved in a variety of cellular processes, has been observed in several types of cancer with a correlation to aggressiveness. The authors have screened a library of nearly 1500 fragments by high-throughput docking into the CBP bromodomain followed by binding energy evaluation using a force field with electrostatic solvation. Twenty of the 39 fragments selected by virtual screening are pos. in one or more ligand-observed NMR experiments Four crystal structures of the CBP bromodomain in complex with in silico screening hits validate the pose predicted by docking. Thus, the success ratio of the high-throughput docking procedure is 50% or 10% if one considers the validation by ligand-observed NMR spectroscopy or x-ray crystallog., resp. Compounds 1 and 3 show favorable ligand efficiency in two different in vitro binding assays. The structure of the CBP bromodomain in the complex with the brominated pyrrole 1 suggests fragment growing by Suzuki coupling. In the experiment, the researchers used 2-(2-Chlorothiazol-5-yl)acetonitrile(cas: 865660-15-7Application of 865660-15-7)
2-(2-Chlorothiazol-5-yl)acetonitrile(cas: 865660-15-7) is a member of organic chlorides. Organic chlorides are compounds containing a carbon-chlorine bond, which are widely used in the oil field as a wax dissolver. They are generally not present in crude oils and are typically the result of additives, cleaning solutions or chemicals used for oil recovery.Application of 865660-15-7
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica