Submission Details
Molecule(s):
O=C(NCCNc1ccncc1)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1
Design Rationale:
Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1.2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1.4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy.
Other Notes:
Enamine ID: Z757872544