DrugDevCovid19

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

GRL-1720

ID MW HBD HBA
DDC125  263.612
RB NOA Rings logP
3432.91

Function

Not available

Structures

SMILES:

O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: GRL-1720

Vina score: -6.9

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

Step 1 - Target prediction for GRL-1720: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of GRL-1720 in the SMILES input box.

Step 2 - Blind docking for GRL-1720: 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 GRL-1720 to perform blind docking.