Submission Details
Molecule(s):
CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1
Design Rationale:
The design is based in two fragments bound to two putative hot spot rediues. For the design, GRID and FTmap calulations were carried out to select the most important contacts within the pocket. Then ligands were built and docked using GOLD ChemScore Sscoring function. Although the pose it is not exacly the same, those interactions observed experimentally are mantained.
Other Notes:
Synthesis could be difficult due to the presence of two contiguous stereocenters. However racemic preparation would not be so hard.