Fig. 3: Docked poses for the most active molecules from each of the four chemotypes identified. | Nature Communications

Fig. 3: Docked poses for the most active molecules from each of the four chemotypes identified.

From: Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors

Fig. 3

The hinge residues are at the left and the P loop (green) is at the top of each panel, while the original 2ETR ligand is shown in thin white sticks for reference. a Compound 1 (pyrazole) in orange. b Compound 16 (pyridone) in magenta. c Compound 22 (azaindole) in purple d. Compound 25 (indazole) in yellow. Hits identified by Chemical Space Docking all interact with the kinase P-loop, and two interact with the catalytic lysine (see a and d). Neither of these interactions is present in the PDB ligand.

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