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Non-covalent docking binging scores (in kcal mol−1) of 4 hit compounds in the binding pockets (BP1) of conformations A of the KFDV NS2B/NS3 complex.
| Compound Name | Structural Formula | Drug Bank ID | A | B | Score |
|---|---|---|---|---|---|
| zosuquidar |
|
DB06191 | −8.4 | −6.7 | −7.8 |
| pramiconazole |
|
DB06295 | −8.3 | −7.8 | −8.1 |
| 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo [2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide |
|
DB06997 | −8.4 | −8.1 | −8.3 |
| MK-3207 |
|
DB12424 | −8.8 | −8.4 | −8.7 |
