DrugDevCovid19

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

ZINC000544491494

ID MW HBD HBA
ZINC000544491494  391.323
RB NOA Rings logP
4632.27

Function

Not available

Structures

SMILES:

Cc1cc(NC(=O)[C@H]2CC(=O)N[C@H](C)C2)n(-c2cccc(Br)c2)n1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC000544491494

Vina score: -7.9

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

Step 1 - Target prediction for ZINC000544491494: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC000544491494 in the SMILES input box.

Step 2 - Blind docking for ZINC000544491494: 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 ZINC000544491494 to perform blind docking.