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. Author manuscript; available in PMC: 2021 May 8.
Published in final edited form as: ACS Infect Dis. 2020 Mar 25;6(5):1214–1227. doi: 10.1021/acsinfecdis.0c00015

Figure 3.

Figure 3.

Compounds designed and synthesized based on the synthons enriched for binding OXA-48 in the DECL screening. Compound 1 represents the most enriched compound in the screen and showed a submicromolar Ki against OXA-48. The building blocks of compound 1 are circled based on the color-coding of building block position shown in Figure 2; orange is building block 1, green is building block 2 and purple is building block 3. To assess the importance of the B1 building block, Compound 2 was created with the acid form of the most enriched cycle 1 building block along with a methylated version (Compound 3), however potency was low for both compounds. CDD-97 (Compound 4) was designed based on the most enriched di-synthon. It showed the highest activity with a sub-micromolar Ki. The methylated version (Compound 5) showed low activity revealing the importance of the acid for potency.