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. Author manuscript; available in PMC: 2015 Jan 15.
Published in final edited form as: J Med Chem. 2011 Jul 8;54(15):5592–5596. doi: 10.1021/jm101330h

Figure 4.

Figure 4

A. Linking the docked fragments to obtain virtual template compounds. Tethering f1, f2 and f3 in hit H1 gave T1 (green stick-ball), and Linking f1, f4 and f5 of H2 generated T2 (red stick-ball). Docked fragments of f1, f2 and f3 are represented by the thin green line, and f1, f4 and f5 are represented by the thin red line. Re-docking of T1 and T2 to STAT3 resulted in binding energies of -12.0 kcal/mol and -8.6 kcal/mol, respectively. B. Drug Celecoxib was identified as a novel inhibitor of STAT3 SH2 by similarity searching for T1, T2 and other virtual compounds in DrugBank. Docking of Celecoxib (atomic coloring stick-ball) to STAT3 SH2 showed that phenylsulfonamide and phenylmethyl bound to the pY705 site and side pocket, respectively.