DrugDevCovid19

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

Z595015370

ID MW HBD HBA
DDC64  300.225
RB NOA Rings logP
692-1.42

Function

Not available

Structures

SMILES:

O=C(Cn1ccc(=O)[nH]c1=O)NCCN1C(=O)CSC1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp15

Docking Site: Catalytic pocket

Ligand: Z595015370

Vina score: -6.8

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

Step 1 - Target prediction for Z595015370: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Z595015370 in the SMILES input box.

Step 2 - Blind docking for Z595015370: 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 Z595015370 to perform blind docking.