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MD estimated van der Waals and electrostatic energies of 5r80 (Zinc_170619726), 5r81 (ZINC_108126011) and 5r84 (ZINC_252512772).
| Compound | Electrostatic (kcal/mol) | vdW (kcal/mol) |
|---|---|---|
| 5r84 (holo structure) | −11.3 (±3.7) | −32.2 (±3.2) |
| 5r80 | −11.7 (±5.0) | −32.0 (±2.4) |
| 5r81 | −6.6 (±3.6) | 32.6 (±3.6) |
| 5r84 | −16.9 (±3.8) | −41.4 (±2.4) |
