Table 2.
The docking scores of reference (REF) compound, locostatin and Marine Natural Product (MNP) library compounds with RKIP ligand-binding pocket (PDB ID: 2QYQ).
| Compound No. | MNP ID (CAS No *) | Goldscore | Chemscore |
|---|---|---|---|
| 1 | 62541-09-7 | 67.72 | −33.37 |
| 2 | 799246-91-6 | 64.48 | −31.02 |
| 3 | 383191-01-3 | 60.85 | −28.18 |
| 4 | 313951-44-9 | 59.03 | −35.95 |
| 5 | 61897-90-3 | 58.61 | −27.03 |
| 6 | 302924-16-9 | 58.39 | −29.14 |
| 7 | 182806-09-3 | 58.37 | −27.80 |
| 8 | 587875-53-4 | 57.76 | −28.71 |
| 9 | 142677-12-1 | 57.18 | −35.13 |
| 10 | 144385-02-4 | 57.07 | −30.29 |
| 11 | 853885-48-0 | 56.93 | −27.96 |
| 12 | 853885-46-8 | 56.04 | −34.01 |
| 13 | 58115-31-4 | 55.01 | −37.15 |
| 14 | 133812-16-5 (REF) | 48.64 | −26.48 |
* CAS: Chemical Abstracts Service.