DrugDevCovid19

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

Compound-12

ID MW HBD HBA
DDC80  559.455
RB NOA Rings logP
101142.61

Function

Not available

Structures

SMILES:

O=C1CC(C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OCC(Cc2ccccc2)NC(=O)C(CO)N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-12

Vina score: -8

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

Step 1 - Target prediction for Compound-12: 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-12 in the SMILES input box.

Step 2 - Blind docking for Compound-12: 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-12 to perform blind docking.