Submission Details
Molecule(s):
N#CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
Design Rationale:
The single design in this submission is 'pharmacophoric' in that it attempts to mimic the beta-lactam carbonyl O of ALP-POS-3b848b35-2 with nitrile N.
Other Notes:
The nature of the interaction between beta-lactam carbonyl O and the S4 region is something of a mystery (even when examining the protein structure). The nitrile has been built onto the previously generated binding mode for PET-UNK-bb7ffe78-3 and the binding mode for the design has not been energy minimized. The pdb file associated with this submission contains: (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Fragment AAR-POS-d2a4d1df-2 from x0104 (4) Single design from current submission