7. Experimental Affinities as Gibbs Free Energies (dG_exp) and SQM2.20 Scores and Their Terms (kcal/mol) for the 2-Substituted 6-(2-Furyl) 7-Deazapurine CD73 Inhibitors.
| code | dG_exp | score_shift_scale | score_sqm | Int_e | Int_e_vac | Solv_e_int |
|---|---|---|---|---|---|---|
| 4A.1 | –12.9 | –11.6 | –83.7 | –88.3 | –599.9 | 511.6 |
| 7B.1 | –15.2 | –13.1 | –87.0 | –91.8 | –600.1 | 508.3 |
| 18E.1 | –13.2 | –11.9 | –84.3 | –89.9 | –606.2 | 516.3 |
| 14D.1 | –13.4 | –11.3 | –83.0 | –87.2 | –595.4 | 508.2 |
| 11C.1 | –13.1 | –11.4 | –83.2 | –87.1 | –608.2 | 521.1 |