DrugDevCovid19

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

Benperidol

ID MW HBD HBA
16363  381.412
RB NOA Rings logP
6543.91

Function

DrugBank ID:

DB12867


Description:

Benperidol has been used in trials studying the treatment of Dementia, Depression, Schizophrenia, Anxiety Disorders, and Psychosomatic Disorders, among others. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Benperidol

Vina score: -11.6

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

Step 1 - Target prediction for Benperidol: SwissTargetPrediction

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

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