DrugDevCovid19

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

T7D

ID MW HBD HBA
20754800  246.312
RB NOA Rings logP
4421.25

Function

Not available

Structures

SMILES:

CC(=O)N1CCC(NC(=O)c2ccccc2)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: T7D

Vina score: -6.5

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

Step 1 - Target prediction for T7D: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of T7D in the SMILES input box.

Step 2 - Blind docking for T7D: 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 T7D to perform blind docking.