DrugDevCovid19

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

Catechin

ID	MW	HBD	HBA
9064	290.3	5	5

RB	NOA	Rings	logP
6	6	3	0.36

Function

DrugBank ID:

DB14086

Description:

An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Catechin

Vina score: -7.2

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

Step 1 - Target prediction for Catechin: SwissTargetPrediction

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

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