DrugDevCovid19

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

T1J

ID MW HBD HBA
787400  239.332
RB NOA Rings logP
4432.94

Function

Not available

Structures

SMILES:

Oc1ccccc1CNc1nc2ccccc2[nH]1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: T1J

Vina score: -6.9

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

Step 1 - Target prediction for T1J: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of T1J in the SMILES input box.

Step 2 - Blind docking for T1J: 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 T1J to perform blind docking.