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