DrugDevCovid19

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

Top5Comp

ID	MW	HBD	HBA
DDC116	388.3	1	2

RB	NOA	Rings	logP
6	4	4	6.25

Function

Not available

Structures

SMILES:

CC(C)=CCCC1(C)Oc2cc(-c3ccc(C(=O)O)cc3)ccc2C2OC(C)CCC21

2D structures:

3D structures:

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 2

Ligand: Top5Comp

Vina score: -8.1

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

Step 1 - Target prediction for Top5Comp: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Top5Comp in the SMILES input box.

Step 2 - Blind docking for Top5Comp: 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 Top5Comp to perform blind docking.