Table 1.

Lack of correlation between NMT-ligand potency, docking scores, and MM-PBSA free energy.

	Compound 1	IC50, µM	Fold 2 Potency	% Inhibition 3	GOLD ChemPLP	ADV Affinity kcal/mol 4	MM-PBSA kcal/mol
1	IMP-1088	0.0076 ± 0.0006	1	100	111.36	−10.8	−56.83
2	DDD85646	0.0213 ± 0.0001	2.8	100	103.59	−11.1	−61.61
3	compound 3	14.0 ± 0.6	1842	98	119.73	−11.6	−59.42
4	compound 4	34.0 ± 2	4474	86	113.09	−11.9	−37.08
5	compound 5	37.5 ± 1.8	4934	82	98.10	−11.4	−57.37
6	compound 6	46.0 ± 4	6053	72	105.16	−11.2	−61.49
7	compound 7	52.0 ± 14	6842	63	94.50	−11.1	−52.96
8	compound 8	64.0 ± 10	8421	60	110.28	−12.0	−36.46
9	compound 9	97.0 ± 20	12,763	51	120.37	−11.4	−48.02
10	compound 10	>100	>13,158	5	113.94	−11.3	−68.82
11	compound 11	>100	>13,158	0	110.07	−12.0	−63.57
12	Substrate peptide	n.a 5	n.a 5	n.a 5	142.83	−20.3	−78.71

¹ Compounds 1 and 2 are IMP-1088 and DDD85646, ² The ratio of IC₅₀ of each compound to IC₅₀ of IMP-1088, ³ Percent inhibition at concentration of the compounds 100 µM, ⁴ ADV—AutoDock Vina, ⁵ Not applicable.