DrugDevCovid19

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

Top2Comp

ID MW HBD HBA
DDC113  416.321
RB NOA Rings logP
3763.19

Function

Not available

Structures

SMILES:

Cc1ccc2c(c1)OC(C)(C)C1CC3(COC21)CN(C(=O)c1cccc(N2CNNC2)c1)C3

2D structures:  

3D structures:  

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 1

Ligand: Top2Comp

Vina score: -8.2

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

Step 1 - Target prediction for Top2Comp: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Top2Comp in the SMILES input box.

Step 2 - Blind docking for Top2Comp: 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 Top2Comp to perform blind docking.