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Figure S1. Atom type exemplification for compound 15.

Figure S2. Molecular interactions of the common scaffold with the hinge region of ERK2.

Figure S3. (A) Overlay of compounds 5 (green) and 4 (brown) as they bind ERK2. (B) Binding mode of 4 and 5 in the ATP binding site.

Figure S4. (A) Overlay of compounds 5 (olive) and 10 (rose) as they bind ERK2. (B) Binding mode of 5 and 10 in the ATP binding site.

Figure S5. (A) Overlay of compounds 10 (green) and 15 (violet) as they bind ERK2. (B) Binding mode of 5 and 10 in the ATP binding site.

Figure S6. (A) Overlay of compounds 12 (sky blue) and 13 (magenta) as they bind ERK2. (B) Binding mode of 12 and 13 in the ATP binding site.

Table S1. Modification of force field parameters for compound 15

Table S2. Molecular dynamics and MM-PBSA parameters and settings

Table S3. Percentage of presence (occupancy) of hydrogen bonding interactions between ligands 1–15 and the hinge residues, the conserved water molecule and the catalytic lysine residues

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