Table 2.

Structure features, calculated properties, K_D values of compounds 17–27

cmpd	A–B	LGFEa(kcal/mol)	LEa	KDb(μM)
17		−31.1	−1.24	20±2
18		−29.8	−1.19	3.3 ± 0.9
19		−31.8	−1.22	7.0 ± 2.7
20		−30.5	−1.17	6.5 ± 1.3
21		−31.4	−1.21	1.2 ± 0.2
22		−32.6	−1.13	7.4 ± 0.6
23		−30.9	−1.10	28 ± 6
24		−28.9	−1.00	6.5 ± 1.0
25		−30.7	−1.10	7.6 ± 1.1
26		−30.1	−1.16	13 ± 1.4
27		−28.7	−1.15	1.1 ± 0.2

^aLigand Grid Free Energy (LGFE) and Ligand Efficiency (LE) calculated with SILCS.²⁶

^bThe listed result was the average of three independent experiments.