DrugDevCovid19

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

Fluspirilene

ID MW HBD HBA
3396  475.611
RB NOA Rings logP
7455.86

Function

DrugBank ID:

DB04842


Description:

A long-acting injectable antipsychotic agent used for chronic schizophrenia. [DrugBank]

Targets:

Dopamine D2 receptor (Humans); 5-hydroxytryptamine receptor 2A (Humans); Voltage-dependent calcium channel gamma-1 subunit (Humans) [DrugBank]

Pharmacodynamics:

Fluspirilene is a relatively long-acting injectable depot antipsychotic drug used for schizophrenia. Fluspirilene does not differ greatly from other depot antipsychotics (fluphenazine decanoate, fluphenazine enathate, perphenazine onanthat, pipotiazine undecylenate) with respect to treatment efficacy, response or tolerability. Outcomes suggest that fluspirilene does not differ significantly from oral antipsychotics or in different weekly regimens, although much cannot be inferred because of the shortage of trials. [DrugBank]

Structures

SMILES:

O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp9

Docking Site: Predicted binding site

Ligand: Fluspirilene

Vina score: -8.1

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

Step 1 - Target prediction for Fluspirilene: SwissTargetPrediction

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

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