| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | f40 | Crystal structure of human tankyrase 2 in complex with 2-phenyl-3,4- dihydroquinazolin-4-one | 4bu3 | 96.42 |
| 2 | tgw | Crystal structure of TNKS2 in complex with 2-(2,4-dichlorophenyl)-1- methyl-1H,2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one | 5al3 | 95.46 |
| 3 | sz5 | Crystal structure of human tankyrase 2 in complex with TA-21 | 4uhg | 95.44 |
| 4 | 3gx | Crystal structure of human tankyrase 2 in complex with 1-methyl-7-phenyl-1,2,3,4,5,6-hexahydro-1,6- naphthyridin-5-one | 4w5i | 95.27 |
| 5 | nki | Crystal structure of TNKS2 in complex with 2-(4-chlorophenyl)-1,2,3,4- tetrahydroquinazolin-4-one | 5akw | 95.04 |
| 6 | 25f | Crystal structure of human tankyrase 2 in complex with 2-(4- bromophenyl)-3,4-dihydroquinazolin-4-one | 4bu7 | 94.77 |
| 7 | 3f4 | Crystal structure of human tankyrase 2 in complex with 2-(4- hydroxyphenyl)-3,4-dihydroquinazolin-4-one | 4bu5 | 94.71 |
| 8 | 91f | Crystal structure of human tankyrase 2 in complex with 2-(4-(methylsulfanyl)phenyl)-3,4-dihydroquinazolin-4-one | 4bua | 94.57 |
| 9 | rgk | Crystal structure of human tankyrase 2 in complex with 2-(4- aminophenyl)-3,4-dihydroquinazolin-4-one | 4bu6 | 94.47 |
| 10 | w8l | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-methyl-1,2-dihydroisoquinolin-1-one | 4uvv | 94.37 |
| 11 | cdj | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- chlorophenyl)-1,2-dihydroisoquinolin-1-one | 4uvn | 94.33 |
| 12 | h2w | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-fluoro-1,2-dihydroisoquinolin-1-one | 4uvx | 94.16 |
| 13 | wlh | Crystal structure of TNKS2 in complex with 2-(4-methylpiperazin-1-yl)- 3,4,5,6,7,8-hexahydroquinazolin-4-one | 5al4 | 94.1 |
| 14 | 27f | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-1,4- dihydroquinazolin-2-yl)benzonitrile | 4bu8 | 94.07 |
| 15 | o53 | Crystal structure of TNKS2 in complex with 2-(4-(propan-2-yl)phenyl)- 1H,2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one | 5al2 | 93.83 |
| 16 | m3w | Crystal structure of human tankyrase 2 in complex with TA-13 | 4ufy | 93.54 |
| 17 | 5ww | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- methoxyphenyl)-1,2-dihydroisoquinolin-1-one | 4uvo | 93.52 |
| 18 | sgw | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-methoxy-1,2- dihydroisoquinolin-1-one | 4uvy | 93.42 |
| 19 | a64 | Crystal structure of human tankyrase 2 in complex with 4'-isopropylflavone | 4bs4 | 93.15 |
| 20 | 2zi | Crystal structure of human tankyrase 2 in complex with TA-12 | 4ufu | 93.03 |
| 21 | 31f | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-3,4- dihydroquinazolin-2-yl)benzene-1-sulfonamide | 4but | 93.01 |
| 22 | 08c | Crystal structure of human tankyrase 2 in complex with 2-(4- methoxyphenyl)-3,4-dihydroquinazolin-4-one | 4bu9 | 92.97 |
| 23 | 29f | Crystal structure of human tankyrase 2 in complex with 2-(4-tert- butylphenyl)-1,4-dihydroquinazolin-4-one | 4bud | 92.85 |
| 24 | 29f | Crystal structure of TNKS2 in complex with 2-(4-tert-butylphenyl)-1,2, 3,4-tetrahydroquinazolin-4-one | 5aku | 92.61 |
| 25 | gn5 | Crystal structure of TNKS2 in complex with 2-(4-tert-butylphenyl)-1H, 2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one | 5al1 | 92.37 |
| 26 | w2e | Crystal structure of human tankyrase 2 in complex with methyl 4-(4- oxo-3,4-dihydroquinazolin-2-yl)benzoate | 4bui | 92.12 |
| 27 | f36 | Crystal structure of human tankyrase 2 in complex with 2-(4- acetylphenyl)-3,4-dihydroquinazolin-4-one | 4buf | 92.06 |
| 28 | f38 | Crystal structure of human tankyrase 2 in complex with (4-(4-oxo-3,4- dihydroquinazolin-2-yl)phenyl)methanesulfonamide | 4buu | 91.98 |
| 29 | 9a8 | Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one | 5nut | 90.91 |
| 30 | 09l | Crystal structure of human tankyrase 2 catalytic domain in complex with olaparib | 3u9y | 90.53 |
| 31 | qns | Crystal structure of human tankyrase 2 in complex with OD39 | 5ads | 90.5 |
| 32 | 09l | Crystal Structure of human Tankyrase 2 in complex with AZD2281. | 4tkg | 90.16 |
| 33 | f33 | Crystal structure of human tankyrase 2 in complex with 2-(4-(2-oxo-1, 3-oxazolidin-3-yl)phenyl)-3,4-dihydroquinazolin-4-one | 4buw | 90.08 |
| 34 | 1tc | Crystal structure of human tankyrase 2 in complex with OD73 | 5adt | 90.05 |
| 35 | q28 | Crystal structure of human tankyrase 2 in complex with TA-92 | 5fpg | 89.99 |
| 36 | f37 | Crystal structure of TNKS2 in complex with (5S)-5-methyl-5-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]imidazolidine-2,4-dione | 5owt | 89.98 |
| 37 | nnf | Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor | 3p0p | 89.88 |
| 38 | qs5 | Crystal structure of human tankyrase 2 in complex with OD38 | 5adr | 89.5 |
| 39 | 33c | Crystal Structure of human Tankyrase 2 in complex with IWR-1. | 4tkf | 89.39 |
| 40 | iwr | Crystal structure of human tankyrase 2 in complex with a selective inhibitor | 3ua9 | 89.09 |
| 41 | kc8 | Crystal structure of TNKS2 in complex with 2-[4-(4-methyl-2-oxoimidazolidin-4-yl)phenyl]-3,4-dihydroquinazolin-4-one | 5ows | 89.04 |
| 42 | 32f | Crystal structure of human tankyrase 2 in complex with 2-(4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenoxy)acetic acid | 4bus | 89.03 |
| 43 | a95 | Crystal structure of human tankyrase 2 in complex with JW55 | 5adq | 88.97 |
| 44 | 8ir | Crystal structure of human tankyrase 2 in complex with OD332 | 5aeh | 88.42 |
| 45 | f37 | Crystal structure of human tankyrase 2 in complex with 5-methyl-5-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)imidazolidine-2,4-dione | 4buy | 88.27 |
| 46 | 28c | Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854 | 4m7b | 88.25 |
| 47 | jl9 | Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4-yl)methyl) piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one | 5al5 | 86.7 |
| 48 | u1t | Crystal structure of human tankyrase 2 in complex with 1-((4-(5- methyl-1-oxo-1,2-dihydroisoquinolin-3-yl)phenyl)methyl)pyrrolidin-1- ium | 4uvu | 86.4 |
| 49 | f35 | Crystal structure of human tankyrase 2 in complex with 3-((4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenyl)methyl)imidazolidine-2,4-dione | 4bux | 85.57 |
| 50 | nnl | Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor | 3p0q | 85.53 |
| 51 | 59b | Tankyrase 2 complexed with a selective inhibitor | 5dcz | 83.88 |
| 52 | 92t | Crystal structure of human tankyrase 2 in complex with OD336 | 5nob | 83.35 |
| 53 | jqf | Crystal structure of human tankyrase 2 in complex with 3-methyl-N-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide | 4bue | 82.07 |
| 54 | 16i | Crystal structure of human tankyrase 2 in complex with N-(4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenyl)thiophene-2-carboxamide | 4buv | 81.07 |
| 55 | 3gn | Crystal Structure of human Tankyrase 2 in complex with ABT-888. | 4tjy | 79.87 |
| 56 | 32z | Crystal Structure of human Tankyrase 2 in complex with DPQ. | 4tk0 | 77.13 |
| 57 | cnq | Crystal Structure of human Tankyrase 2 in complex with 3,4-CPQ-5-C. | 4tju | 75.64 |
| 58 | aj5 | Tankyrase 2 in complex with 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide | 4j3l | 75.23 |
| 59 | rpb | Crystal structure of human tankyrase 2 in complex with Rucaparib | 4bjc | 70.09 |
| 60 | aj7 | Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide | 4j22 | 65.37 |