| Chemical name | Binding affinity | Binding residues (H-bond) | Binding residues (π-π) |
| Huperzine A | −10.4 | Ser125, 203 | Trp86, Tyr337 | Galantamine | −8.4 | Trp86, Tyr337, 124 | Trp86, Tyr337 | Tacrine | −8.4 | Tyr337 | Trp86 | Emodin | −8 | Tyr133, 337, Glu202 | Trp86 | Aloe-emodin | −8.2 | Trp86, Ser125 | Tyr337 | Chrysophanol | −8 | | Trp86 | Rhein | −7.4 | Asp74, Tyr337 | Trp86 | Xanthotoxin | −8.5 | Ser125 | Trp86, Tyr337 | Phellopterin | −8.5 | Tyr337, 124, Ser125 | Trp86 | Alloisoimperatorin | −9.4 | Tyr133, Asn87, Ser125 | Trp86 | Imperatorin | −8.2 | Tyr337, 341, 124, Asp74 | Trp86 | Shikonin | −9.2 | Glu202, Tyr337 | Trp86 | Acetylshikonin | −8.6 | Ser203, Gly121, 122, 126 | Trp86, Tyr124 | Isovalerylshikonin | −8.1 | Gly120, 126, Tyr337, Ser203 | Trp86 | β,β-Dimethylacrylshikonin | −8.5 | Tyr337, Ser203, Gly120, 121, 122 | Trp86 |
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