DrugDevCovid19

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

ZINC000543523838

ID MW HBD HBA
ZINC000543523838  405.323
RB NOA Rings logP
5632.80

Function

Not available

Structures

SMILES:

CC[C@@H]1C[C@@H](C(=O)Nc2cc(C)nn2-c2cccc(Br)c2)CC(=O)N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC000543523838

Vina score: -7.6

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

Step 1 - Target prediction for ZINC000543523838: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC000543523838 in the SMILES input box.

Step 2 - Blind docking for ZINC000543523838: 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 ZINC000543523838 to perform blind docking.