| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | pft | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA7 | 4mp7 | 83.05 |
| 2 | pv1 | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA1 | 4mp2 | 81.26 |
| 3 | 7fw | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | 5m4m | 77.99 |
| 4 | 7f9 | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | 5m4k | 75.88 |
| 5 | p35 | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35 | 5j71 | 73.89 |
| 6 | 7fe | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | 5m4p | 73.51 |
| 7 | sz6 | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | 4v25 | 72.03 |
| 8 | 7tj | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | 4v26 | 71.64 |
| 9 | 7fv | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | 5m4n | 63.78 |