DrugDevCovid19

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

Isorhamnetin

ID	MW	HBD	HBA
5281654	316.3	4	5

RB	NOA	Rings	logP
6	7	3	1.87

Function

Not available

Structures

SMILES:

COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Isorhamnetin

Vina score: -6.6

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-8.3	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-8.2	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Isorhamnetin: SwissTargetPrediction

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

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