Molecular docking of Cmpd 5 and Cmpd 6. (A) Top 10 ligand poses for Cmpd 5. Note that they are virtually identical and superimpose on top of each other. (B) Rank versus binding energy measured in Rosetta Energy Units for Cmpd 5. (C) Top 10 ligand poses for Cmpd 6 and two representative clusters. (D) Rank versus binding energy measured in Rosetta Energy Units for Cmpd 6 and with a deprotonated nitrogen (Cmpd 6-H).