DrugDevCovid19

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

Z2239044677

ID MW HBD HBA
DDC70  457.326
RB NOA Rings logP
91052.61

Function

Not available

Structures

SMILES:

O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1O)c1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp15

Docking Site: Catalytic pocket

Ligand: Z2239044677

Vina score: -8.1

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

Step 1 - Target prediction for Z2239044677: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Z2239044677 in the SMILES input box.

Step 2 - Blind docking for Z2239044677: 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 Z2239044677 to perform blind docking.