Table 7.

The best docking (AutoDock Vina) energies for the molecules from the prospective ligand list.

Num	Ligand	Vina Energy, kcal/mol a	LE b	NH	Kd Pred., μM
1	KUD1008	−4.1	0.06	71	1077.3
2	KUD1022_5r	−7.4	0.22	33	4.4
3	KUD1036_5r	−7.8	0.24	33	2.3
4	KUD1036_5s	−7.7	0.23	33	2.7
5	KUD1044_5r	−7.8	0.28	28	2.3
6	KUD1044_5s	−7.2	0.26	28	6.1
7	KUD1050_7r	−7.8	0.16	49	2.3
8	KUD1050_7s	−7.3	0.15	49	5.2
9	KUD1066	−7.8	0.24	33	2.3
10	KUD1130	−5.6	0.30	19	88.4
11	KUD1132_2r	−6.6	0.27	24	16.7
12	KUD1132_2s	−6.9	0.29	24	10.1
13	KUD1133_2s	−7.8	0.27	29	2.3
14	KUD1134_2r	−7.1	0.31	23	7.3
15	KUD1134_2s	−6.9	0.30	23	11.0
16	KUD1135_2s	−7.9	0.28	28	1.9
17	KUD138_5r	−6.1	0.34	18	38.4
18	KUD138_5s	−6.2	0.34	18	32.5
19	KUD165_5r	−6.4	0.32	20	23.3
20	KUD165_5s	−6.3	0.32	20	27.5
21	KUD224_5r	−6.1	0.30	20	38.4
22	KUD224_5s	−6.2	0.31	20	32.5
23	KUD225_5r	−6.1	0.30	20	38.4
24	KUD225_5s	−6.1	0.30	20	38.4
25	KUD233_5r	−6.9	0.30	23	10.1
26	KUD233_5s	−7.2	0.31	23	6.1
27	KUD529_5r	−6.2	0.19	33	32.5
28	KUD529_5s	−6.9	0.21	33	10.1
29	KUD530_5r	−6.6	0.20	29	16.7
30	KUD530_5s	−6.9	0.24	29	10.1
31	KUD649_7r	−8.3	0.31	27	1.0
32	KUD649_7s	−8.6	0.32	27	0.6
33	KUD718_7r	−7.0	0.35	20	8.6
34	KUD718_7s	−7.0	0.35	20	8.6
35	KUD759_2r	−6.9	0.17	40	10.1
36	KUD759_2s	−7.4	0.18	40	4.4
37	KUD833_2r	−7.8	0.20	39	2.3
38	KUD833_2s	−7.7	0.20	39	2.7
39	KUD834_2r	−7.5	0.20	38	3.7
40	KUD834_2s	−7.1	0.19	38	7.3
41	KUD990	−6.6	0.13	51	16.7

^a The color scheme is −9.0—green, −6.5 (Kd ~ 20 μM)—white, −4.0—red; ^b in kcal·mol⁻¹·atom⁻¹, the threshold value of 0.25 is used as white for coloring, whereas 0.0 is used for red and 0.5 as green color thresholds.