Table 10 Hydrogen bond interactions of title compound and co-crystal ligand with amino acids at the active site of tankyrases
| Docking score | Glide energy (kcal/mol) | Hydrogen bonding interactions | ||
|---|---|---|---|---|
| Donor | Acceptor | Distance (Å) | ||
| MBDC | ||||
| −10.823 | −49.845 | N–H[GLY1032] | O | 2.91 |
| O–H[SER1068] | O | 3.17 | ||
| Warfarin | ||||
| −10.625 | −55.759 | NH[Tyr1060] | O | 2.0 |
| NH[Gly1032] | O | 2.1 | ||
| OH | O[Gly1032] | 2.0 | ||
| OH | N[His 1031] | 3.7 | ||
| N[His1031] | O | 3.3 | ||
| O[His1048] | O | 3.5 | ||