DrugDevCovid19

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

Kaempferol

ID	MW	HBD	HBA
5280863	286.2	4	5

RB	NOA	Rings	logP
5	6	3	1.90

Function

DrugBank ID:

DB01852

Description:

Not Available [DrugBank]

Targets:

UDP-glucuronosyltransferase 3A1 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Kaempferol

Vina score: -7.8

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

Step 1 - Target prediction for Kaempferol: SwissTargetPrediction

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

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