Submission Details
Molecule(s):
CC(C)(F)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
Design Rationale:
The single design in the submission is opens the cyclopropane ring of MAT-POS-5cd9ea36-9 and can also be regarded as derived from EDJ-MED-76744c27-2 and PET-UNK-af70882d-1.
Other Notes:
Protein-ligand complex (P0157 A chain) was energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding modes predicted for design 1. I do not have a high degree of confidence in the modelled orientations of the group linked to sulfonyl S.