From: Sanjeevini: a freely accessible web-server for target directed lead molecule discovery
Sl. No. | PDBIDa | Ligand (Molecular formula) | EXBFE (kcal/mol)# | PBFE (kcal/mol)b | PBFE (kcal/mol)c |
---|---|---|---|---|---|
1 | 1BRA | C7H8N2 | -2.496 | -4.92 | -4.59 |
2 | 1F0T | C19H19N5O4S2 | -8.29 | -6.92 | -7.35 |
3 | 1F0U | C27H30N4O3 | -9.89 | -8.98 | -6.96 |
4 | 1MTW | C26H28N4O3 | -10.076 | -7.84 | -6.64 |
5 | 1PPC | C27H31N5O4S | -8.8 | -8.46 | -6.85 |
6 | 1TNH | C7H9FN | -4.59 | -4.49 | -4.28 |
7 | 1TNI | C10H15N | -2.32 | -3.74 | -3.53 |
8 | 1TNJ | C8H12N | -2.67 | -3.72 | -3.77 |
9 | 1TNK | C9H14N | -2.03 | -3.81 | -3.51 |
10 | 1TNL | C9H12N | -2.56 | -3.56 | -3.99 |
11 | 1TPP | C10H12N2O3 | -7.95 | -6.05 | -5.55 |
12 | 3PTB | C7H8N2 | -6.46 | -5.36 | -5.27 |
13 | 1S0R/1S0Q | C8H10N3O1 | -5.71 | -5.25 | -5.59 |
14 | 1S0R/1S0Q | C8H11N2O1 | -6.04 | -5.37 | -5.51 |
15 | 1S0R/1S0Q | C7H10N3 | -6.95 | -5.16 | -5.99 |
16 | 1S0R/1S0Q | C7H9N2 | -6.35 | -5.26 | -5.12 |
17 | 1S0R/1S0Q | C8H11N2 | -6.59 | -5.33 | -5.56 |
18 | 1S0R/1S0Q | C9H13N2 | -6.07 | -5.01 | -5.41 |
19 | 1S0R/1S0Q | C10H15N2 | -6.14 | -5 | -5.55 |
20 | 1S0R/1S0Q | C10H15N2 (iso) | -5.42 | -5.26 | -5.79 |
21 | 1S0R/1S0Q | C11H17N2 | -6.26 | -5 | -6.08 |
22 | 1S0R/1S0Q | C12H19N2 | -6.5 | -5.45 | -6.55 |
23 | 1S0R/1S0Q | C13H21N2 | -6.97 | -5.82 | -6.53 |