DrugDevCovid19

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

Compound-13

ID MW HBD HBA
DDC81  416.304
RB NOA Rings logP
8743.40

Function

Not available

Structures

SMILES:

CCCN1CCN(C(=O)c2ccc(OC)nc2)C(Cc2ccccc2-c2ccccn2)C1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-13

Vina score: -7.4

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

Step 1 - Target prediction for Compound-13: 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-13 in the SMILES input box.

Step 2 - Blind docking for Compound-13: 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-13 to perform blind docking.