Submission Details
Molecule(s):
CCNc1ccc(C)cc1CN1CCC(O)CC1
NS(=O)(=O)C1=CC2C(C=C1)CCCN2CN1CCC(=O)CC1
Design Rationale:
I did these by eye and noticing that the two fragments x0305 and x0387 had significant overlap in their location at the active site. By substituting out the 5 membered ring in x0387 for the 6 member ring in x0305, the overall structure overlapped nicely and fit well into the pockets of the active site. The other two fragments x0387 and x0195 also had very good overlap as well with a little displacement. Both ring of these two fragments fit into the active site and by combining the two fragments it creates more specificity and the rings give it more rigidity allowing it to be specific for this site.