| Compound | Amino acid | Type | Distance (Å) | Hydrophobic residue | Binding affinity (Sybyl total score) |
| 2a | TRP84 | π-π | 3.55 | TUR70, TYR334, PHE330, TRP432, TYR442, TRP84, GLY118, GLY117, ASP72, TYR121, TRP279 | 5.41 | TRP84 | π-π | 3.39 | | TRP84 | π-π | 3.44 | |
| 2b | TRP84 | π-π | 3.65 | GLY335, ILE286, TYR334, ASP72, PHE330, TRP432, TRP84, GLY117, GLY118, TYR70 | 7.49 | TRP84 | π-π | 2.96 | | PHE330 | π-π | 3.58 | | TYR121 | Hydrogen bond | 3.12 | | TYR121 | Hydrogen bond | 2.86 | |
| 5b | TYR121 | Hydrogen bond | 2.72 | TRP279, TYR70, TYR334, ASP72, TRP84, GLU199, TYR442, ILE439, PHE330, TRP432, TRP279 | 8.42 | PHE330 | π-π | 3.97 | | PHE330 | π-π | 3.72 | | TRP84 | π-π | 3.46 | | TRP84 | π-π | 3.43 | | TRP84 | π-π | 3.97 | | TRP84 | π-π | 3.42 | |
| Tacrine derivative | TRP279 | π-π | 3.04 | TRP279, PHE290, TYR334, TRP84, PHE330, TYR70 | 10.32 | TRP279 | π-π | 3.51 | | ASP72 | Hydrogen bond | 2.75 | | SER81 | Hydrogen bond | 2.81 | |
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