DrugDevCovid19

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

10-Hydroxyusambarensine

ID MW HBD HBA
10433813  448.632
RB NOA Rings logP
3574.70

Function

Not available

Structures

SMILES:

C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccc(O)cc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 10-Hydroxyusambarensine

Vina score: -8.8

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

Step 1 - Target prediction for 10-Hydroxyusambarensine: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 10-Hydroxyusambarensine in the SMILES input box.

Step 2 - Blind docking for 10-Hydroxyusambarensine: 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 10-Hydroxyusambarensine to perform blind docking.