| Rank | Compound | SMILES | ΔGcalc / kcal M-1 | ΔGexp / kcal M-1 | |ΔG-ΔGexp| / kcal M-1 | |
|---|---|---|---|---|---|---|
| 1 | ALP-POS-477dc5b7-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl | −10.95 ± 0.10 | −8.48 ± 0.02 | 2.47 ± 0.10 |
| 2 | VLA-UCB-29506327-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O | −10.45 ± 0.10 | −8.07 ± 0.01 | 2.4 ± 0.1 |
| 3 | MAT-POS-983b399a-1 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl | −10.5 ± 0.1 | −8.48 ± 0.02 | 2.0 ± 0.1 |
| 4 | MAT-POS-983b399a-3 |
|
c1ccc2c(c1)cncc2N3CC4(CCOc5c4cc(cc5)Cl)CC3=O | −5.5 ± 0.1 | −7.10 ± 0.02 | 1.6 ± 0.1 |
| 5 | BEN-BAS-c2bc0d80-7 |
|
CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 | −9.6 ± 0.1 | −8.58 ± 0.01 | 1.1 ± 0.1 |