Finally, this modification increased binding affinity and proved notable antiproliferative, anti‐migratory, and antiangiogenic properties, rendering SeDG‐Bn a promising anti‐cancer agent.[35] Here, we investigated the details of this molecular interaction analyzing the binding between SeDG‐Bn (Scheme S1) and Gal‐3 by using nuclear magnetic resonance (NMR), from both protein and ligand perspective, combined with molecular dynamics simulation. This evidence concerns the gene LGALS3 and cancer.