TABLE 3.

GyrB compounds^a

Drug or NSC compound	IC50 (μM)b	Energy score	VDW scorec	ES scored	Mol wt
Coumermycin	0.04				1,110.1
20116	338 ± 18	−13.20	−12.00	−1.20	156.1
7928	NEe	−12.83	−12.25	−0.59	151.16
7925	NE	−11.95	−12.19	0.25	152.15
20091	NE	−10.93	−11.85	0.92	224.25
7761	NE	−10.79	−9.83	−0.96	135.2
7861	NE	−9.46	−10.82	1.36	166.14
7791	NE	−8.56	−9.69	1.12	172.57
7706	NE	−8.00	−8.21	0.21	151.18
7936	NE	−7.96	−7.79	−0.17	173.17
7784	814 ± 26	−7.84	−5.59	−2.25	126.12

^aDOCK v5.1.0 calculates polar (ES score) and nonpolar (VDW score) contacts in kcal per mole based on posed interactions between small-molecule ligands and the selected structural pockets in DNA gyrase. The sum values of the VDW and ES scores generated by DOCK v5.1.0 are shown as the overall energy score (in kcal per mole or DOCK units).

^bIC₅₀, concentration of drug that inhibits DNA gyrase supercoiling activity by 50%. The values are averages for two separate experiments. The errors shown are the standard deviations.

^cVDW, van der Waals.

^dES, electrostatic.

^eNE, no effect.