Submission Details
Molecule(s):
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(Cc2ccccc2)C1
Design Rationale:
This compound is an analogue of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of a benzyl off the piperazine heterocycle to access the pocket containing methionine164 and benefit from this further hydrophobic interaction