Park, Hwangseo published the artcileStructure-based de novo design and identification of D816V mutant-selective c-KIT inhibitors, SDS of cas: 757978-19-1, the publication is Organic & Biomolecular Chemistry (2014), 12(26), 4644-4655, database is CAplus and MEDLINE.
To identify potent and selective inhibitors of D816V, the most common gain-of-function c-KIT mutant, the authors carried out structure-based de novo design using 7-azaindole as the core and the scoring function improved by implementing an accurate solvation free energy term. This approach led to the identification of new c-KIT inhibitors specific for the D816V mutant. The 3-(3,4-dimethoxyphenyl)-7-azaindole scaffold was optimized and represents a lead structure for the design of the potent and specific inhibitors of the D816V mutant. The results of mol. dynamics simulations indicate that hydrogen bonding interactions between the 7-azadindole moiety and the backbone groups of Cys673 are the most significant determinant for the potency and selectivity of c-KIT inhibitors.
Organic & Biomolecular Chemistry published new progress about 757978-19-1. 757978-19-1 belongs to iodides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Bromide,Iodide,Sulfamide,Benzene, name is 5-Bromo-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine, and the molecular formula is C13H8BrIN2O2S, SDS of cas: 757978-19-1.
Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com