The computational values using molecular docking and FPL simulations.

No.	Compound	ΔGDock	F Max	W	ΔGPreFPLa	Predicted ICPre50 rangeb
1	M15	−9.4	692.8 ± 26.7	77.7 ± 3.7	−9.87	High-nanomolar
2	M8	−9.7	636.4 ± 37.9	77.0 ± 3.1	−9.82	High-nanomolar
3	M11	−9.6	764.9 ± 32.0	73.4 ± 3.6	−9.62	High-nanomolar
4	M9	−9.7	601.5 ± 30.2	68.5 ± 2.7	−9.35	High-nanomolar
5	M2	−10.2	579.2 ± 49.4	60.5 ± 4.6	−8.90	Sub-micromolar
6	M13	−9.5	587.9 ± 37.6	59.4 ± 5.3	−8.84	Sub-micromolar
7	M3	−9.9	593.1 ± 35.3	59.0 ± 2.5	−8.82	Sub-micromolar
8	M5	−9.8	595.8 ± 30.1	58.4 ± 2.1	−8.78	Sub-micromolar
9	M4	−9.9	549.1 ± 32.3	56.6 ± 3.9	−8.68	Sub-micromolar
10	M16	−9.4	587.5 ± 37.4	54.6 ± 3.8	−8.57	Sub-micromolar
11	M6	−9.8	551.1 ± 24.7	54.0 ± 3.0	−8.54	Sub-micromolar
12	M1	−10.6	530.2 ± 20.0	50.8 ± 2.4	−8.36	Micromolar
13	M12	−9.6	512.9 ± 28.0	44.1 ± 1.3	−7.98	Micromolar
14	M14	−9.4	447.9 ± 19.0	40.7 ± 2.5	−7.79	Micromolar
15	M7	−9.7	418.8 ± 30.2	37.7 ± 2.9	−7.62	Micromolar
16	M10	−9.6	428.9 ± 20.3	34.3 ± 1.8	−7.43	Micromolar

^aThe predicted binding affinity ΔG^Pre_FPL = −0.056 × W − 5.512.⁵⁹

^bThe predicted IC^Pre₅₀ was calculated via formula with assumption that IC₅₀ equals to inhibition constant k_i. The computed error is the standard error of the mean. The unit of force and energy in pN and kcal mol⁻¹, respectively.