DrugDevCovid19

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

GC376

ID MW HBD HBA
71481119  507.547
RB NOA Rings logP
141120.63(WARNING)

Function

Not available

Structures

SMILES:

CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: GC376

Vina score: -8

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

Step 1 - Target prediction for GC376: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of GC376 in the SMILES input box.

Step 2 - Blind docking for GC376: 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 GC376 to perform blind docking.