Table 1.

The calculated and experimental data of NAMs binding to mGlu₁ and mGlu₅ receptors (ΔG is in kcal/mol).

NAMs	IC50/Ki		ΔGexpa	ΔGcalb
	mGlu1	mGlu5
FITM	5.10c	7000c	−11.75	−49.49
BDBM50301534	10.0c	6600c	−11.34	−39.05
EMQMCM	8.10c	>10000c	−11.47	−48.01
JNJ16259685	1.21c	28,000c	−12.64	−52.51
VU0467558	69.0d	129d	−10.15	−38.94
fenobam	–	162.2e	−9.62	−37.73
HTL14242	–	0.501e	−13.18	−45.25
RGH-618	–	4.90e	−11.78	−44.41
VU0424238	–	4.40e	−11.84	−41.44
VU0467558	69.0d	129d	−9.60	−37.55

^aExperimental binding free energies (ΔG_exp) of the NAMs in mGlu₁ and mGlu₅ were estimated using reported IC₅₀ and K_i values by ΔG_exp = RTln(IC₅₀) and ΔG_exp = RTln(K_i), respectively (R = 8.314 J/(mol K) and T = 310.0 K).

^bEstimated MM/GBSA binding free energies in this work.

^cIC₅₀ values (nM) of human mGlu_1/5 receptor based on Ca²⁺ mobilization assay.

^dIC₅₀ values (nM) of rat mGlu₁ receptor based on Ca²⁺ mobilization assay.

^eK_i values (nM) of human mGlu₅ receptor based on competitive radioligand binding assay, the data collected from ChEMBL database and previous studies.