DrugDevCovid19

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

Sertindole

ID MW HBD HBA
60149  440.911
RB NOA Rings logP
5554.07

Function

DrugBank ID:

DB06144


Description:

Sertindole, a neuroleptic, is one of the newer antipsychotic medications available. Serdolect is developed by the Danish pharmaceutical company H. Lundbeck. It is a phenylindole derivative used in the treatment of schizophrenia. It was first marketed in 1996 in several European countries before being withdrawn two years later because of numerous cardiac adverse effects. It has once again been approved and should soon be available on the French and Australian market. [DrugBank]

Targets:

Dopamine D2 receptor (Humans); 5-hydroxytryptamine receptor 2A (Humans); 5-hydroxytryptamine receptor 2C (Humans); 5-hydroxytryptamine receptor 6 (Humans); Potassium voltage-gated channel subfamily H member 2 (Humans); Alpha-1A adrenergic receptor (Humans); Alpha-1B adrenergic receptor (Humans); Alpha-1D adrenergic receptor (Humans) [DrugBank]

Pharmacodynamics:

Sertindole is an atypical antipsychotic at least as effective as haloperidol and risperidone in the treatment of neuroleptic-responsive schizophrenia. Sertindole improves negative symptoms, and is also effective for the treatment of neuroleptic-resistant schizophrenia. Sertindole is generally well tolerated and is associated with a low rate of extrapyramidal symptoms (EPS). [DrugBank]

Structures

SMILES:

O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Sertindole

Vina score: -10.6

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

Step 1 - Target prediction for Sertindole: SwissTargetPrediction

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

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