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Putative binding mode of compound 80 with ALK5. (A) White, 80′s binding mode in the active site; Yellow, 1,5-napthyrine; Grey, key amino acid residues represented in line form; Red, hydrogen bond interaction (<2.8 Å); compound 80 is superimposed over 1,5-naphthyrine inhibitor. (B) MOLCAD49 lipophilic potential surface map of ALK5’s active site in the docking model of 80. Lipophilicity increases from blue (hydrophilic) to brown (hydrophobic) [92].
