| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | a5y | ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | 6dum | 88.02 |
| 2 | 3sr | Structure of human ALDH1A1 with inhibitor CM026 | 4wp7 | 86.82 |
| 3 | 3st | Structure of human ALDH1A1 with inhibitor CM053 | 4wpn | 86.21 |
| 4 | 6zu | Structure of ALDH1A1 in complex with BUC25 | 5l2n | 85.21 |
| 5 | k9p | human aldehyde dehydrogenase 1A1 with duocarmycin analog | 5ac2 | 84.69 |
| 6 | 3xg | Structure of human ALDH1A1 with inhibitor CM037 | 4x4l | 81.64 |
| 7 | m39 | Structure of human ALDH1A1 with inhibitor CM039 | 5tei | 76.75 |
| 8 | 6zy | Structure of ALDH1A1 in complex with BUC11 | 5l2m | 75.21 |