| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | gia | Structure-Based Design of Novel PIN1 Inhibitors (II) | 3i6c | 82.97 |
| 2 | rea | Structure of Pin1 PPIase domain bound with all-trans retinoic acid | 4tns | 74.55 |
| 3 | 4g5 | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | 2xpa | 72.8 |
| 4 | 4ge | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | 2xpb | 71.64 |
| 5 | 4fy | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | 2xp8 | 70.86 |
| 6 | 39x | PPIase in complex with a non-phosphate small molecule inhibitor. | 4tyo | 70.14 |
| 7 | 4g8 | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | 2xp9 | 67.67 |