DrugDevCovid19

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

ZINC702323

ID MW HBD HBA
ZINC702323  470.503
RB NOA Rings logP
4753.25

Function

Not available

Structures

SMILES:

Cc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c(=O)n4ccccc4nc32)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC702323

Vina score: -8.5

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

Step 1 - Target prediction for ZINC702323: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC702323 in the SMILES input box.

Step 2 - Blind docking for ZINC702323: 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 ZINC702323 to perform blind docking.