| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | 1xo | TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide | 4li6 | 94.42 |
| 2 | 2c6 | Crystal structure of tankyrase 1 with compound 22 | 4msg | 93.44 |
| 3 | 2c8 | Co-crystal structure of tankyrase 1 with compound 34 | 4msk | 92.57 |
| 4 | 355 | Crystal structure of Tankyrase 1 with 355 | 4tos | 92.38 |
| 5 | 2xs | Crystal structure of Tankyrase1 in complex with IWR1 | 4oa7 | 92.28 |
| 6 | 2gu | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | 4n3r | 92.2 |
| 7 | 1dy | Crystal structure of tankyrase 1 with compound 4 | 4i9i | 91.05 |
| 8 | t40 | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | 4uuh | 90.91 |
| 9 | 5n8 | Tankyrase 1 with Phthalazinone 2 | 5ebt | 90.81 |
| 10 | 1xp | TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide | 4li7 | 90.72 |
| 11 | jkn | Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one | 6qxu | 89.7 |
| 12 | 2iw | Crystal structure of Tankyrase 1 with IWR2 | 4dvi | 89.51 |
| 13 | 5n2 | Tankyrase 1 with Phthalazinone 1 | 5ece | 88.14 |
| 14 | 3j1 | Tankyrase in complex with compound | 4w5s | 88.04 |
| 15 | k4e | Co-crystal structure of tnks1 with compound 52 [N~2-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide] | 4k4e | 87.54 |
| 16 | 1xq | TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide | 4li8 | 87.51 |
| 17 | k4f | Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide] | 4k4f | 87.23 |
| 18 | 2d6 | Co-crystal structure of tankyrase 1 with compound 49 | 4mt9 | 86.64 |
| 19 | 3dn | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | 4u6a | 86.51 |
| 20 | 1sx | Tankyrase-1 complexed with small molecule inhibitor | 4krs | 85.93 |
| 21 | 2gv | Co-crystal structure of tankyrase 1 with compound 3 [(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one] | 4n4t | 84.07 |
| 22 | 2gy | Co-crystal structure of tankyrase 1 with compound 4 [(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one] | 4n4v | 83.23 |
| 23 | iw8 | Crystal structure of Tankyrase 1 with IWR-8 | 4tor | 77.32 |
| 24 | k56 | Crystal Structure of human Tankyrase-1 bound to K-756 | 5ety | 77.13 |
| 25 | 3j5 | Human Tankyrase 1 with small molecule inhibitor | 4w6e | 68.68 |