Submission Details
Molecule(s):
Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1
Design Rationale:
I chose these two fragments (0072 and 0107) to use because (after using Chimera and analyzing it by eye) I found that those two fragments (if combined with an extra C-C bond) would match almost perfectly to create a (seemingly) effective inhibitor. The farthest carbon on the carbonyl end (of the 107 fragment) is 1.535 Amu away from the carbon attaching the phenyl group to the rest of the chain (of residue 0072). This almost matches perfectly with the 1.52 Amu of a regular C-C bond, meaning that connecting these two fragments with a C-C bond should end up working perfectly (since the difference in distances in negligible), thus making this noncovalent inhibitor seem effective.