DrugDevCovid19

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

Compound-9828551

ID MW HBD HBA
9828551  534.617
RB NOA Rings logP
141131.83

Function

Not available

Structures

SMILES:

CC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)CC(C)C)C(=O)c1noc(-c2ccccc2)n1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-9828551

Vina score: -8.6

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

Step 1 - Target prediction for Compound-9828551: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound-9828551 in the SMILES input box.

Step 2 - Blind docking for Compound-9828551: 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 Compound-9828551 to perform blind docking.