DrugDevCovid19

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

Tercatain

ID	MW	HBD	HBA
14411426	786.6	13	17

RB	NOA	Rings	logP
19	22	6	1.23

Function

Not available

Structures

SMILES:

O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Tercatain

Vina score: -8.2

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

Step 1 - Target prediction for Tercatain: SwissTargetPrediction

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

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