DrugDevCovid19

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

Top3Comp

ID	MW	HBD	HBA
DDC114	388.3	1	2

RB	NOA	Rings	logP
6	5	4	3.45

Function

Not available

Structures

SMILES:

CCC(=O)NC1(C)CC(c2ccc(C)cc2)OC(c2ccc(N3CCCC3=O)cc2)C1

2D structures:

3D structures:

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 2

Ligand: Top3Comp

Vina score: -7.5

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

Step 1 - Target prediction for Top3Comp: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Top3Comp in the SMILES input box.

Step 2 - Blind docking for Top3Comp: 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 Top3Comp to perform blind docking.