Fig. 5.

Examples of binding poses for the molecules. The left panel and right panels show the orientation of molecule C08743791 (4,6-dimethyl-N-[3-(5-phenyl-1H-pyrazol-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine), and molecule C20209924 (5-methyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-indolinecarboxamide), respectively. The first molecule is an example of molecule with an orientation suited for the interaction with both the acidic loop and the surrounding structural components (V143 and V147), while the latter is only interacting with the acidic loop and belongs to the subset of compounds that has been discarded upon the final selection step with API tools.