DrugDevCovid19

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

Iso-mulbel-rochromene

ID MW HBD HBA
196583  562.655
RB NOA Rings logP
7885.98

Function

Not available

Structures

SMILES:

CC1=CC2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Iso-mulbel-rochromene

Vina score: -8.9

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

Step 1 - Target prediction for Iso-mulbel-rochromene: SwissTargetPrediction

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

Step 2 - Blind docking for Iso-mulbel-rochromene: 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 Iso-mulbel-rochromene to perform blind docking.