Table 2
Top 11 Compounds based on the docking score, interactions, and orientations along with the occupancy of the receptor.
| Sr. No. | Compounds (Results) | Docking Score (XP) | Interactions | Figures | ||
|---|---|---|---|---|---|---|
| Pi-Pi stacking | H-bonding | Salt-bridge | ||||
| Ref | AM-8553 | −9.635 | Hie96 | Hie96 | Lys94 |  |
| A | Idasanutlin | −6.406 | Hie96 | Hie96 | Lys94 | |
| B | CHEMBL4110667 | −10.241 | Hie96 | Hie96, Lys94 | Lys94 | |
| C | CHEMBL4111710 | −10.129 | Hie96 | Hie96, Lys94 | Lys94 | |
| D | CHEMBL4115504 | −10.084 | Hie96 | Hie96, Lys94 | Lys94 | |
| E | CHEMBL4108086 | −10.071 | Hie96 | Hie96, Lys94 | Lys94 | |
| F | CHEMBL3975518 | −10.057 | Hie96 | Hie96 | Lys94 | |
| G | CHEMBL3966670 | −9.870 | Hie96 | Hie96, Hie96# | Lys94 | |
| H | CHEMBL3983226 | −9.673 | Hie96 | Hie96 | Lys94 | |
| I | CHEMBL4113910 | −9.666 | Hie96 | Hie96, Lys94, Gly58 | Lys94 | |
| J | CHEMBL2059435 | −9.644 | Hie96 | Hie96 | Lys94 | |
| K | CHEMBL4110761 | −9.632 | Hie96 | Hie96 | Lys94 | |
| L | CHEMBL2177812 | −9.566 | Hie96 | Hie96, Lys94 | Lys94 | |
| Sr. No. | Compounds (Results) | Docking Score (XP) | Interactions | Figures | ||
|---|---|---|---|---|---|---|
| Pi-Pi stacking | H-bonding | Salt-bridge | ||||
| Ref | AM-8553 | −9.635 | Hie96 | Hie96 | Lys94 | |
| A | Idasanutlin | −6.406 | Hie96 | Hie96 | Lys94 | |
| B | CHEMBL4110667 | −10.241 | Hie96 | Hie96, Lys94 | Lys94 | |
| C | CHEMBL4111710 | −10.129 | Hie96 | Hie96, Lys94 | Lys94 | |
| D | CHEMBL4115504 | −10.084 | Hie96 | Hie96, Lys94 | Lys94 | |
| E | CHEMBL4108086 | −10.071 | Hie96 | Hie96, Lys94 | Lys94 | |
| F | CHEMBL3975518 | −10.057 | Hie96 | Hie96 | Lys94 | |
| G | CHEMBL3966670 | −9.870 | Hie96 | Hie96, Hie96# | Lys94 | |
| H | CHEMBL3983226 | −9.673 | Hie96 | Hie96 | Lys94 | |
| I | CHEMBL4113910 | −9.666 | Hie96 | Hie96, Lys94, Gly58 | Lys94 | |
| J | CHEMBL2059435 | −9.644 | Hie96 | Hie96 | Lys94 | |
| K | CHEMBL4110761 | −9.632 | Hie96 | Hie96 | Lys94 | |
| L | CHEMBL2177812 | −9.566 | Hie96 | Hie96, Lys94 | Lys94 | |
Table 2
Top 11 Compounds based on the docking score, interactions, and orientations along with the occupancy of the receptor.
| Sr. No. | Compounds (Results) | Docking Score (XP) | Interactions | Figures | ||
|---|---|---|---|---|---|---|
| Pi-Pi stacking | H-bonding | Salt-bridge | ||||
| Ref | AM-8553 | −9.635 | Hie96 | Hie96 | Lys94 | |
| A | Idasanutlin | −6.406 | Hie96 | Hie96 | Lys94 | |
| B | CHEMBL4110667 | −10.241 | Hie96 | Hie96, Lys94 | Lys94 | |
| C | CHEMBL4111710 | −10.129 | Hie96 | Hie96, Lys94 | Lys94 | |
| D | CHEMBL4115504 | −10.084 | Hie96 | Hie96, Lys94 | Lys94 | |
| E | CHEMBL4108086 | −10.071 | Hie96 | Hie96, Lys94 | Lys94 | |
| F | CHEMBL3975518 | −10.057 | Hie96 | Hie96 | Lys94 | |
| G | CHEMBL3966670 | −9.870 | Hie96 | Hie96, Hie96# | Lys94 | |
| H | CHEMBL3983226 | −9.673 | Hie96 | Hie96 | Lys94 | |
| I | CHEMBL4113910 | −9.666 | Hie96 | Hie96, Lys94, Gly58 | Lys94 | |
| J | CHEMBL2059435 | −9.644 | Hie96 | Hie96 | Lys94 | |
| K | CHEMBL4110761 | −9.632 | Hie96 | Hie96 | Lys94 | |
| L | CHEMBL2177812 | −9.566 | Hie96 | Hie96, Lys94 | Lys94 | |
| Sr. No. | Compounds (Results) | Docking Score (XP) | Interactions | Figures | ||
|---|---|---|---|---|---|---|
| Pi-Pi stacking | H-bonding | Salt-bridge | ||||
| Ref | AM-8553 | −9.635 | Hie96 | Hie96 | Lys94 | |
| A | Idasanutlin | −6.406 | Hie96 | Hie96 | Lys94 | |
| B | CHEMBL4110667 | −10.241 | Hie96 | Hie96, Lys94 | Lys94 | |
| C | CHEMBL4111710 | −10.129 | Hie96 | Hie96, Lys94 | Lys94 | |
| D | CHEMBL4115504 | −10.084 | Hie96 | Hie96, Lys94 | Lys94 | |
| E | CHEMBL4108086 | −10.071 | Hie96 | Hie96, Lys94 | Lys94 | |
| F | CHEMBL3975518 | −10.057 | Hie96 | Hie96 | Lys94 | |
| G | CHEMBL3966670 | −9.870 | Hie96 | Hie96, Hie96# | Lys94 | |
| H | CHEMBL3983226 | −9.673 | Hie96 | Hie96 | Lys94 | |
| I | CHEMBL4113910 | −9.666 | Hie96 | Hie96, Lys94, Gly58 | Lys94 | |
| J | CHEMBL2059435 | −9.644 | Hie96 | Hie96 | Lys94 | |
| K | CHEMBL4110761 | −9.632 | Hie96 | Hie96 | Lys94 | |
| L | CHEMBL2177812 | −9.566 | Hie96 | Hie96, Lys94 | Lys94 | |
