DrugDevCovid19

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

Domperidone

ID MW HBD HBA
3151  425.922
RB NOA Rings logP
5753.90

Function

DrugBank ID:

DB01184


Description:

A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms. [DrugBank]

Targets:

Dopamine D2 receptor (Humans); Dopamine D3 receptor (Humans) [DrugBank]

Pharmacodynamics:

Domperidone is a specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms. [DrugBank]

Structures

SMILES:

O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Domperidone

Vina score: -11.7

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

Step 1 - Target prediction for Domperidone: SwissTargetPrediction

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

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