DrugDevCovid19

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

Top4Comp

ID MW HBD HBA
DDC115  368.322
RB NOA Rings logP
3751.42

Function

Not available

Structures

SMILES:

CC(=O)N1C2CN(C(=O)C3=CC(C)NC4ONC(C)=C34)C3CCCCC1C3(C)C2

2D structures:  

3D structures:  

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 3

Ligand: Top4Comp

Vina score: -6.4

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

Step 1 - Target prediction for Top4Comp: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Top4Comp in the SMILES input box.

Step 2 - Blind docking for Top4Comp: 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 Top4Comp to perform blind docking.