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. 2016 May 13;6:26085. doi: 10.1038/srep26085

Figure 1. Chemical structures of selected HKAIs.

Figure 1

(A) F1 and F2 were identified in an in vitro screening of a fragment library by differential scanning fluorimetry as putative ligands of HK CA domain (Fig. S1A). (B) S5 and S6 were identified in a SBVS for putative ligands of the CA domain of multiple HKs (Fig. S1B). (C) F1, F2, S5, and S6 were used as query molecules in ligand-based similarity searches (Fig. S1C) and F1.6, F1.8, F2.3, F2.4, F2.8, S1.7, S1.13, and S1.14 were among the hits showing promising in vitro activities (Tables 1 and 2).