DrugDevCovid19

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

TCM5280343

ID MW HBD HBA
DDC48  292.256
RB NOA Rings logP
6731.54

Function

Not available

Structures

SMILES:

O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: TCM5280343

Vina score: -7.5

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

Step 1 - Target prediction for TCM5280343: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of TCM5280343 in the SMILES input box.

Step 2 - Blind docking for TCM5280343: 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 TCM5280343 to perform blind docking.