Submission Details
Molecule(s):
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1
O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1
O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1
O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1
O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1
O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1
O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1
Design Rationale:
The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket.