DrugDevCovid19

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

Z16215674

ID MW HBD HBA
DDC68  316.313
RB NOA Rings logP
7730.98

Function

Not available

Structures

SMILES:

COCCn1c(SCC(=O)N2CCNC2=O)nc2ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp15

Docking Site: Catalytic pocket

Ligand: Z16215674

Vina score: -6.2

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

Step 1 - Target prediction for Z16215674: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Z16215674 in the SMILES input box.

Step 2 - Blind docking for Z16215674: 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 Z16215674 to perform blind docking.