DrugDevCovid19

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

TCM5458190

ID MW HBD HBA
DDC50  312.221
RB NOA Rings logP
3452.80

Function

Not available

Structures

SMILES:

CCC1=CC2C[NH+]3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: TCM5458190

Vina score: -7

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

Step 1 - Target prediction for TCM5458190: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of TCM5458190 in the SMILES input box.

Step 2 - Blind docking for TCM5458190: 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 TCM5458190 to perform blind docking.