IC₅₀ and enzyme inhibition data for the compounds obtained from Schemes 2–4. The corresponding docking scores and predicted binding energies are also mentioned^a.

ID	Synthesized molecules	IC50 (μM)	% Inhibition at 50 μM	MMGBSA (kcal mol−1)	Docking score (kcal mol−1)	Distance from metal (Å)
20a		33.2	94.6	−48.8	−6.45	2.14	2.24
20b		ND	ND	−43.7	−5.35	2.44	2.33
20c		ND	ND	−52.9	−5.77	2.20	2.14
20d		32.9	81.3	−41.5	−6.76	2.19	2.37
20e		ND	ND	−58.2	−6.45	2.24	2.30
21a		ND	66.5	−53.4	−6.43	2.20	2.47
21b		ND	68.4	−29.3	−5.57	2.31	2.33
21c		ND	60.13	−40.0	−5.59	2.35	2.17
21d		ND	78.48	−51.1	−6.71	2.29	2.21
22a		16.9	70.9	−72.4	−3.7	2.25	2.47
22b		0.29	76.3	−38.3	−5.96	2.42	2.34
22c		ND	84.2	−78.1	−6.46	2.25	2.26
22d		4.44	73.7	−47.1	−6.62	2.26	2.25
23a		6.09	79.8	−15.7	−6.72	2.33	2.17
25a		ND	30.4	−44.0	−2.43	2.36	2.17
25b		ND	4.69	−21.0	−4.56	2.26	2.24
25c		ND	31.3	−34.4	3.95	2.19	2.33
28a		106	96.8	−38.7	−6.6	2.22	2.24
FSM		0.13b	100 (at 100 μM)

^aND: not determined, IC₅₀ values are based on a single representative experiment performed in duplicates.

^bReported by vendor under identical assay conditions.