DrugDevCovid19

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

ZINC12481889

ID MW HBD HBA
ZINC12481889  451.522
RB NOA Rings logP
8753.20

Function

Not available

Structures

SMILES:

O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)NCc1ccc2c(c1)OCO2

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC12481889

Vina score: -9

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

Step 1 - Target prediction for ZINC12481889: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC12481889 in the SMILES input box.

Step 2 - Blind docking for ZINC12481889: 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 ZINC12481889 to perform blind docking.