DrugDevCovid19

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

Tinocordiside

ID MW HBD HBA
177384  396.545
RB NOA Rings logP
8740.23

Function

Not available

Structures

SMILES:

CC1=CC(=O)[C@@H]2C3C(C(C)(C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]2(C)C13

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Tinocordiside

Vina score: -7.9

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

Step 1 - Target prediction for Tinocordiside: SwissTargetPrediction

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

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