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Predicted binding energies of the cognate ligands
| Cognate ligand | Vina ΔΔG | Glide ΔΔG | Prime ΔΔG | IC50(Pyk2) | IC50(FAK) |
|---|---|---|---|---|---|
| 3FZR (PF-431396) | −0.6 | −0.35 | −0.1 | +++ | +++ |
| 3FZT (PF-4618433) | −0.7 | −6.54 | −6.75 | ++ | + |
| 3H3C (N-methyl-sulfonamide 2a) | −1 | −2.23 | −4.15 | ++ | + |
Abbreviations: Pyk2, proline-rich tyrosine kinase 2; FAK, focal adhesion kinase.
