| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | gz5 | Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | 6i0c | 88.59 |
| 2 | 5hf | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide | 5dyw | 87.89 |
| 3 | 5hb | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide | 5dyt | 87.73 |
| 4 | 6qs | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | 5k5e | 87.59 |
| 5 | 5hh | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)naphthalene-2-sulfonamide | 5dyy | 87.53 |
| 6 | 9a5 | Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | 6i0b | 86.8 |
| 7 | by2 | Butyrylcolinesterase expressed in CHO cells co-crystallised with a rivastigmine analogue | 6eyf | 85.14 |
| 8 | by2 | Butyrylcolinesterase expressed in CHO cells co-crystallised with a rivastigmine analogue | 6eul | 85.06 |
| 9 | buw | Human butyrylcholinesterase in complex with ethopropazine | 6eqp | 84.02 |
| 10 | 40v | X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | 4xii | 82.61 |
| 11 | huq | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | 6qab | 82.13 |
| 12 | huk | Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine | 6qae | 81.91 |
| 13 | 3f9 | Human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-methoxyethyl)-2-naphthamide | 4tpk | 81.04 |
| 14 | cwq | Human Butyrylcholinesterase complexed with N-Propargyliperidines | 6f7q | 79.84 |
| 15 | huz | Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide | 6qad | 79.58 |
| 16 | 6yc | Human Butyrylcholinesterase complexed with N-Propargyliperidines | 5lkr | 73.8 |