DrugDevCovid19

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

Top1Comp

ID	MW	HBD	HBA
DDC112	404.3	1	2

RB	NOA	Rings	logP
6	5	4	5.48

Function

Not available

Structures

SMILES:

Cc1cc(C)c2c(c1)C1OC(COc3ccc(C(C)C)cc3)C(C(=O)O)CC1C(C)(C)O2

2D structures:

3D structures:

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 2

Ligand: Top1Comp

Vina score: -7.5

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

Step 1 - Target prediction for Top1Comp: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Top1Comp in the SMILES input box.

Step 2 - Blind docking for Top1Comp: 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 Top1Comp to perform blind docking.