DrugDevCovid19

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

ChEMBL398869

ID MW HBD HBA
136193068  635.736
RB NOA Rings logP
181331.01

Function

Not available

Structures

SMILES:

CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc3cc[nH]c3nc2=O)[C@H](O)[C@@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ChEMBL398869

Vina score: -7.4

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

Step 1 - Target prediction for ChEMBL398869: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ChEMBL398869 in the SMILES input box.

Step 2 - Blind docking for ChEMBL398869: 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 ChEMBL398869 to perform blind docking.