Table 4 The average predicted pIC50, IC50, affinity, based on four models for eight extracted compounds from CHEMBL data search
From: QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors
Structure | pIC50 | IC50 (µM) | Affinity (Kcal mol−1) | PDB | Structure | pIC50 | IC50 (µM) | Affinity (Kcal mol−1) | PDB |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL4524939 Indole scaffold | 7.99 | 0.010 | -9.7 | 6XHO |
CHEMBL4443007 Indole scaffold | 8.30 | 0.005 | -10.1 | 6XHO |
CHEMBL4458417 Indole scaffold | 7.36 | 0.043 | -9.6 | 6XHO |
Isatin scaffold | 7.69 | 0.020 | -9.1 | 1UK4 |
CHEMBL4452760 Indole scaffold | 8.11 | 0.008 | -10.1 | 6XHO |
CHEMBL210543 Isatin scaffold | 7.99 | 0.010 | -9.4 | 1UK4 |
CHEMBL4565907 Indole scaffold | 7.6 | 0.025 | -9.7 | 6XHO |
CHEMBL3103276 Isatin scaffold | 7.89 | 0.013 | -9.4 | 1UK4 |
CHEMBL383761
