DrugDevCovid19

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

T47

ID MW HBD HBA
19325187  252.701
RB NOA Rings logP
3321.66

Function

Not available

Structures

SMILES:

CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: T47

Vina score: -6.1

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

Step 1 - Target prediction for T47: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of T47 in the SMILES input box.

Step 2 - Blind docking for T47: 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 T47 to perform blind docking.