DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

ZINC09128258

ID MW HBD HBA
ZINC09128258  476.515
RB NOA Rings logP
11932.80

Function

Not available

Structures

SMILES:

Cc1ccc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1NC(=O)c1ccco1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: ZINC09128258

Vina score: -6.5

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for ZINC09128258: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC09128258 in the SMILES input box.

Step 2 - Blind docking for ZINC09128258: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of ZINC09128258 to perform blind docking.