Myricetin

ID	MW	HBD	HBA
5281672	318.2	6	7

RB	NOA	Rings	logP
7	8	3	1.18

Function

DrugBank ID:

DB02375

Description:

Not Available [DrugBank]

Targets:

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Humans); Tyrosine-protein kinase JAK1 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: Myricetin

Vina score: -7.3

Off-target analysis based on homologus proteins (Homo sapiens)

Homologus protein	Vina score	Identity	Uniprot ID	Download
PKK	-7.9	42%	P03952	Ligand Receptor
Testisin	-7.9	39%	Q9Y6M0	Ligand Receptor
Acrosin	-7.8	40%	P10323	Ligand Receptor
TMPRSS11B	-7.8	39%	Q86T26	Ligand Receptor
TMPRSS11D	-7.8	43%	O60235	Ligand Receptor
TMPRSS13	-7.8	39%	Q9BYE2	Ligand Receptor
TMPRSS4	-7.8	43%	Q9NRS4	Ligand Receptor
TMPRSS9	-7.8	43%	Q7Z410	Ligand Receptor
CTRL-1	-7.7	39%	P40313	Ligand Receptor
PRSS56	-7.5	42%	P0CW18	Ligand Receptor
TMPRSS11E	-7.5	42%	Q9UL52	Ligand Receptor
Tryptase_gamma	-7.5	39%	Q9NRR2	Ligand Receptor
TMPRSS5	-7.4	44%	Q9H3S3	Ligand Receptor
TMPRSS3	-7.3	47%	P57727	Ligand Receptor
Ovochymase-1	-7.2	41%	Q7RTY7	Ligand Receptor
Chymotrypsinogen-B2	-7.0	39%	Q6GPI1	Ligand Receptor
Chymotrypsinogen-B	-5.8	40%	Q9CR35	Ligand Receptor

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

Step 1 - Target prediction for Myricetin: SwissTargetPrediction

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

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

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