DrugDevCovid19

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

ZINC02123811

ID MW HBD HBA
ZINC02123811  486.613
RB NOA Rings logP
6753.69

Function

Not available

Structures

SMILES:

Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1-c1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC02123811

Vina score: -9

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

Step 1 - Target prediction for ZINC02123811: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC02123811 in the SMILES input box.

Step 2 - Blind docking for ZINC02123811: 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 ZINC02123811 to perform blind docking.