Figure 3.

Results of molecular docking studies. The distance between the halogen atom and the water molecule as well as the σ-hole angle C-Hal--H₂O are marked in red: (A) co-crystal structure of KuFal194 (5, yellow) in the ATP binding pocket of DYRK1A (blue, PDB: 4YLJ); (B) predicted binding mode of the starting fragment 6a (orange); and (C,D) docking poses of the most promising compounds 7-chloro-2-phenyl-1H-indole-3-carbonitrile (6f, dark red) and 7-iodo-2-phenyl-1H- indole-3-carbonitrile (6h, green).