DrugDevCovid19

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

Isosakuranetin 7-O-neohesperidoside

ID	MW	HBD	HBA
442456	594.6	7	8

RB	NOA	Rings	logP
14	14	5	-0.11

Function

Not available

Structures

SMILES:

COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Isosakuranetin 7-O-neohesperidoside

Vina score: -10.9

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-10.5	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-10.2	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Isosakuranetin 7-O-neohesperidoside: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Isosakuranetin 7-O-neohesperidoside in the SMILES input box.

Step 2 - Blind docking for Isosakuranetin 7-O-neohesperidoside: 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 Isosakuranetin 7-O-neohesperidoside to perform blind docking.