Submission Details
Molecule(s):
CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
CC(=O)N[C@H](C)CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
O=C(Cc1cc(Cl)cc(CCCNC(=O)C(F)(F)F)c1)Nc1cncc2ccccc12
O=C(Cc1cc(Cl)cc(CCCNc2nnco2)c1)Nc1cncc2ccccc12
Design Rationale:
Hybridization of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2 with the objective of donating a hydrogen bond to the backbone amide carbonyl oxygen of E166.
Other Notes:
The submission consists of four designs, the first (design1) of which is a hybrid of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2. The other three designs are the results of potentially beneficial modifications of the primary design. The crystal structure (x10789) of TRY-UNI-2eddb1ff-7 was used as the protein model and the AAR-POS-d2a4d1df-2 cystallographic (x0104) ligand was used to direct binding mode generation. I would anticipate only proceeding with design2, design3, design4 when the activity of design1 has been established.