Table 1.

The prediction of binding free energies (ΔG_{bind, pred}), IC₅₀, and metabolic stability RLM t_1/2 of target compounds.

No.	R1	ΔGbind, pred (kcal/mol)	IC50 (nmol/L)a	RLM t1/2 (min)
10	–H	−33.22 ± 3.46	117 ± 6	–
11	–F	−35.50 ± 2.31	51 ± 3	–
12	–OH	−32.14 ± 3.05	193 ± 17	–
13		−36.52 ± 2.85	591 ± 11	–
14		−37.27 ± 3.01	593 ± 69	–
15		−37.94 ± 2.85	11 ± 1	169
16		−40.93 ± 2.66	4.6 ± 0.6	6
17		−39.68 ± 2.66	5.0 ± 0.3	16
18		−43.03 ± 2.61	20 ± 2	–
19		−38.80 ± 2.42	40 ± 1	–
20		−41.17 ± 2.33	52 ± 5	–
21		−37.38 ± 3.02	597 ± 61	–
22		−43.04 ± 2.53	3.1 ± 0.2	8
23		−42.34 ± 3.27	4.8 ± 0.3	39
24		−41.24 ± 2.75	5.9 ± 0.6	27
25		−39.57 ± 2.78	13 ± 2	–

^aData are given as mean ± SD (n ≥ 3).