DrugDevCovid19

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

ZINC000541677852

ID MW HBD HBA
ZINC000541677852  394.423
RB NOA Rings logP
5632.99

Function

Not available

Structures

SMILES:

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

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC000541677852

Vina score: -8.5

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

Step 1 - Target prediction for ZINC000541677852: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC000541677852 in the SMILES input box.

Step 2 - Blind docking for ZINC000541677852: 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 ZINC000541677852 to perform blind docking.