DrugDevCovid19

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

Bepotastine

ID MW HBD HBA
164522  388.913
RB NOA Rings logP
9531.03

Function

Not available

Structures

SMILES:

O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Bepotastine

Vina score: -7.3

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

Step 1 - Target prediction for Bepotastine: SwissTargetPrediction

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

Step 2 - Blind docking for Bepotastine: 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 Bepotastine to perform blind docking.