| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | imn | AKR1C2 complex with indomethacin | 4jq4 | 87.77 |
| 2 | nps | AKR1C2 complex with naproxen | 4jq1 | 87.28 |
| 3 | id8 | AKR1C2 complex with mefenamic acid | 4jqa | 86.28 |
| 4 | ibp | AKR1C2 complex with ibuprofen | 4jtr | 85.96 |
| 5 | flp | AKR1C2 complex with flurbiprofen | 4jtq | 82.95 |
| 6 | suz | AKR1C2 complex with sulindac | 4jq2 | 81.53 |
| 7 | asd | Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one | 4xo7 | 81.39 |
| 8 | 5sd | Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one | 4xo6 | 79.86 |
| 9 | zom | AKR1C2 complex with zomepirac | 4jq3 | 78.22 |
| 10 | str | Crystal Structuer of Human 3-alpha Hydroxysteroid Dehydrogenase Type 3 V54L Mutant in Complex with NADP+ and Progesterone | 4l1x | 77.61 |
| 11 | aox | Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one | 4xo6 | 77.19 |
| 12 | ffa | Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone | 2ipj | 77.07 |
| 13 | str | Crystal Structuer of Human 3-alpha Hydroxysteroid Dehydrogenase Type 3 in Complex with NADP+ and Progesterone | 4l1w | 76.63 |
| 14 | tes | Human 3alpha-HSD type 3 in Ternary Complex with NADP and Testosterone | 1j96 | 75.04 |
| 15 | iu5 | Crystal Structure of Human Type III 3-alpha-Hydroxysteroid Dehydrogenase/Bile Acid Binding Protein (AKR1C2) Complexed with NADP+ and Ursodeoxycholate | 1ihi | 72.56 |