DrugDevCovid19

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

Cinanserin

ID MW HBD HBA
5475158  340.511
RB NOA Rings logP
9324.09

Function

Not available

Structures

SMILES:

CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cinanserin

Vina score: -6.7

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

Step 1 - Target prediction for Cinanserin: SwissTargetPrediction

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

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