Table 2. Selected CHEMBL Candidates Based on the Two Sets of Criteria toward Mtb PknG.
| interaction
features |
||||||
|---|---|---|---|---|---|---|
| CHEMBL ID | docking score (kcal/mol) | pharmacophore fit-score | hydrophobic | hydrogen bond acceptor | hydrogen bond donor | total number of interactions |
| CHEMBL1584623 | –8.3 | 43.5 | 7 | 1 (TYR234) | 1 (GLU233) | 9 |
| CHEMBL1530562 | –7.8 | 62.88 | 9 | 2 (VAL235) | 1 (GLU233) | 12 |
| CHEMBL1466996 | –7.8 | 42.84 | 8 | 1 (GLU233) | 9 | |
| CHEMBL3462040 | –7.7 | 43.78 | 10 | 1 (VAL235) | 1 (GLU233) | 12 |
| RO9021 | –7.7 | 43.75 | 9 | 1 (VAL235) | 2 (GLU233, VAL235) | 12 |
| CHEMBL2152572 | –7.6 | 43.93 | 8 | 1 (VAL235) | 2 (GLU233, VAL235) | 11 |
| CHEMBL1325582 | –7.3 | 43.66 | 10 | 1 (VAL235) | 2 (GLU233, VAL235) | 13 |
| CHEMBL1915540 | –7 | 51.26 | 8 | 1 (VAL235) | 1 (GLU233) | 10 |
| CHEMBL158113 | –6.8 | 51.53 | 9 | 1 (GLU233) | 10 | |
| CHEMBL158466 | –6.8 | 51.37 | 5 | 1 (GLU233) | 6 | |
| CHEMBL1884808 | –5.5 | 42.95 | 9 | 1 (GLU233) | 10 | |
| AX20017 | –7.1 | 51.82 | 8 | 1 (VAL235) | 1 (GLU233) | 10 |