Identification of allosteric inhibitors of the ecto-5'-nucleotidase (CD73) targeting the dimer interface
Fig 4
Comparison of hit compounds by using conventional metrics used in drug design.
Inhibition constants (Ki) are expressed as pKi (A) and ligand (B), ligand-lipophilicity (C), binding and surface (D) efficiencies correspond to LE, LLE, BEI and SEI, respectively. Note that for compounds exhibiting a mixed inhibition mode, two inhibition constants (“a” and “b”) were determined as for RR2 and RR16.