Submission Details
Molecule(s):
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
Design Rationale:
A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren.com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). None of these drugs were selected on the basis of the fragments they contain.
Other Notes:
An sdf of the docked structures is available.