DrugDevCovid19

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

Aminosalicylate Sodium

ID MW HBD HBA
16051922  176.133
RB NOA Rings logP
3411.32(WARNING)

Function

Not available

Structures

SMILES:

Nc1ccc(C(=O)O)c(O)c1.[Na+]

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Aminosalicylate Sodium

Vina score: -5.1

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

Step 1 - Target prediction for Aminosalicylate Sodium: SwissTargetPrediction

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

Step 2 - Blind docking for Aminosalicylate Sodium: 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 Aminosalicylate Sodium to perform blind docking.