Identification of allosteric inhibitors of the ecto-5'-nucleotidase (CD73) targeting the dimer interface
Fig 2
Selected hit compounds identified by docking at the dimerization interface of CD73 (full list in S1 Table).
MolPort code and chemical structure of hit compounds ranked by docking score. In addition to clog P value, different metrics for ligand efficiency were computed: LE, LLE, BEI and SEI (see Materials and Methods section for details). Enzymatic inhibition by RR compounds (at 5 μM) performed with the purified recombinant CD73 Inhibition constants (Ki) and mode are indicated (NC for non-competitive). *means +/- SD of three independent experiments.