DrugDevCovid19

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

Compound-10

ID MW HBD HBA
DDC78  538.456
RB NOA Rings logP
81142.19

Function

Not available

Structures

SMILES:

O=C1CCC(C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OCCCNC(=O)C(Cc2ccc(O)cc2)N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-10

Vina score: -8.3

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

Step 1 - Target prediction for Compound-10: 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-10 in the SMILES input box.

Step 2 - Blind docking for Compound-10: 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-10 to perform blind docking.