Figure 3. Predicted binding modes of compounds 1–7 in the allosteric pocket of CDK2, highlighting (left) the location of each compound in the overall fold, (right) the close up of the allosteric site with selected residues interacting with the ligands. For comparative purposes, the first box shows the binding mode of the 2 ANS molecules present in the crystal structure of the binary complex (PDB code 1PXF).