DrugDevCovid19

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

TCM5280805

ID	MW	HBD	HBA
DDC46	580.3	10	11

RB	NOA	Rings	logP
16	16	5	-0.33

Function

Not available

Structures

SMILES:

CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: TCM5280805

Vina score: -8.5

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

Step 1 - Target prediction for TCM5280805: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of TCM5280805 in the SMILES input box.

Step 2 - Blind docking for TCM5280805: 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 TCM5280805 to perform blind docking.