In this work we have performed an in silico screening of the PubChem database, followed by molecular docking and molecular dynamics simulation of the most promising leads, as well as estimation of the binding strength of the protein-ligand interaction through umbrella sampling simulations. The results suggested that compound PubChem134115849 (2-Nitro-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylbenzene) binds at the surface cleft responsible for substrate recognition about as strongly as the experimentally-confirmed GRL0617.