DrugDevCovid19

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

Rhizocarpic acid

ID	MW	HBD	HBA
54733074	469.5	2	4

RB	NOA	Rings	logP
10	7	4	4.32

Function

Not available

Structures

SMILES:

COC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C1\OC(=O)C(c2ccccc2)=C1O)c1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Rhizocarpic acid

Vina score: -8

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

Step 1 - Target prediction for Rhizocarpic acid: SwissTargetPrediction

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

Step 2 - Blind docking for Rhizocarpic acid: 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 Rhizocarpic acid to perform blind docking.