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Table 5 Comparison: showing the PIC50 values, chemgauss scores, binding affinities, gold scores and binding energies

From: Molecular docking studies for the identification of novel melatoninergic inhibitors for acetylserotonin-O-methyltransferase using different docking routines

S. # Ligand PIC50 Chemgauss4 score Binding affinities (kcal/mol) GOLD scores Binding energies (kJ/mol)
1 A3 Fred Best 7.54 -9.873667 -9 59.09 -18.82
2 7e 7.17 -9.772967 -7.7 58.27 -20.66
3 B20 7.17 -9.772967 -7.7 58.31 -23.75
4 A7 7.21 -9.606176 -4.3 55.01 -20.91
5 A19 7.28 -9.497549 -5 55.39 ND
6 6e 7.27 -9.448377 -7.4 56.43 -18.29
7 A2 7.21 -9.376864 -4.3 54.47 -21.03
8 6b 7.18 -9.190106 -7.7 61.41 -18.23
9 B23 7.6 -9.114123 -4.8 42.07 ND
10 10f 4.95 -9.08652 -7.7 56 -17.21
11 B22ADV,Fl.G.Best 7.17 -8.99517 -9.2 64.88 -25.45
12 A6 8.11 -8.828648 -7.7 53.85 -17.84
13 6a 7.85 -8.7937 -7.2 55.17 -20.74
14 A4 7.15 -8.793257 -7.5 39.34 -11.62
15 7a 7.08 -8.77433 -7.2 55.26 -21.36
16 11 l 4.92 -8.765322 -4.9 46.14 -22.29
17 11j 4.17 -8.731167 -4.4 43.8 -18.52
18 11o 4.01 -8.722329 -4.4 40.92 -15.44
19 11 h 4.48 -8.703998 -4.7 44.39 -17.31
20 21 8.73 -8.70327 -8.4 57.6 -22
21 10b 4.63 -8.558372 -7.8 59.67 -23.03
22 11 k 4.37 -8.527354 -4.5 40.02 -18.04
23 A16 7.43 -8.509283 -7.5 59.91 -17.63
24 A17 7.37 -8.497904 -7.2 47.57 ND
25 A14 7.74 -8.497536 -7.1 51.87 -16.17
26 B27 7.85 -8.416398 -7.3 56.36 -17.62
27 10a 4.79 -8.404483 -7.4 56 -17.51
28 11i 4.28 -8.376978 -5.4 44.83 -18.15
29 B25 7.25 -8.366087 -8.7 58.6 -21.6
30 10e 4.25 -8.366087 -8.7 60 -21.8
31 11 t 5.04 -8.309559 -4.5 40 ND
32 11p 4.56 -8.237691 -5.8 39.37 -11.19
33 18 7.83 -8.195755 -6.9 51.11 -19.33
34 11f 4.72 -8.194806 -4.7 44.48 ND
35 dbc-amp 5.67 -8.177967 -8.4 64.44 -19.67
36 11r 4.23 -8.096362 -4.5 48.35 -15.37
37 11 g 4.73 -8.094617 -4.8 44.78 -18.91
38 A5 7.55 -8.016981 -7.6 50.77 -14.78
39 11n 5.04 -8.002397 -5.1 53.35 -11.13
40 11 m NA -8.002397 -6.7 49.27 -11.13
41 11b 4.49 -7.910209 -5 41.77 -18.51
42 B28 7.8 -7.861473 -7.2 59.97 -24.45
43 11c 4.06 -7.86083 -4.5 46.85 -17.83
44 11q 6.39 -7.821584 -4.7 48.09 -16.1
45 17 7.91 -7.810211 -6.6 63.09 -18.35
46 B24 7.96 -7.760382 -7.9 62.43 -19.28
47 8a 4.92 -7.682957 -7.5 55.05 -17.4
48 11 s 4.98 -7.644275 -5.3 42.3 -16.93
49 A11 7.49 -7.604273 -8.6 62 -23.45
50 A15 7.68 -7.576113 -7.5 61.77 -17.13
51 B26 7.19 -7.290902 -7.7 50.41 -18.17
52 A13 8.04 -7.28357 -5 60.21 -14.29
53 A1 7.36 -6.714446 -7 50.72 -15.67
54 20b 6.95 ND -8.8 62.58 -18.29
55 20c 8.09 ND -8.7 63.83 -18.32
56 Ramelotinine 8.5 ND -8.3 45.36 -16.17
57 16 6.5 ND -7.8 60.81 -22.52
58 2a 6 ND -9 56 -19.08
59 4 7.06 ND -7.8 57 -20.4
60 5-Methoxy 3.82 ND -6.7 45.51 -20.56
61 11 2.68 ND -8.2 51.08 -16.31
62 12c 7.93 ND -7.8 55.42 -23.75
63 20a 6 ND -7.9 59.03 -24.08
64 A9 7.27 ND -4.3 43.31 -22.65
65 A10 7.96 ND -4 54.87 -19.04
66 19 5.12 ND -7.1 51.87 -16.06
67 20 6.23 ND -8.3 57.53 -22.06
68 Melotinine 6.79 ND -7.1 50.47 -17.51
69 N-Acetyl 5.15 ND -7.2 44.88 -19.38
70 Agomalotinine 8.67 ND -4.9 49.75 -14.74
71 SAM 8.04 ND -6 45.21 -17.46
72 A8 7.85 ND -6.8 50.18 -15.06
73 A12 7.29 ND -7.1 37.66 ND
  1. Highlighted ones are the best docking hits according to the corresponding affinities and scores.
  2. ND: Not Docked.