Submission Details
Molecule(s):
CC(=O)N1CCCC1COCC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
Design Rationale:
Alternate non-covalent warhead based on piperazine sulfonamides (eg . x0771). Attempts to pick up Glu166 backbone H-bond (from eg x0678) while occupying adjacent small hydrophobic pocket. Accessible from simple building blocks. Orientation of proline stereocentre could be predictable from x-ray but probably better to synthesise racemate.