DrugDevCovid19

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

Vilazodone

ID MW HBD HBA
6918314  441.522
RB NOA Rings logP
7753.98

Function

DrugBank ID:

DB06684


Description:

Vilazodone is a novel compound with combined high affinity and selectivity for the 5-hydroxytryptamine (5-HT) transporter and 5-HT(1A) receptors. Vilazodone may also be associated with less sexual dysfunction and weight gain. Vilazodone was given FDA approval on January 21, 2011. [DrugBank]

Targets:

Sodium-dependent serotonin transporter (Humans); 5-hydroxytryptamine receptor 1A (Humans) [DrugBank]

Pharmacodynamics:

Vilazodone increases serotonin levels in the brain by inhibiting the reuptake of serotonin while acting as a partial agonist on serotonin-1A receptorsLabel,1,3. Due to this activity vilazodone has sometimes been referred to as a selective partial agonist and reuptake inhibitor (SPARI)Label,3. [DrugBank]

Structures

SMILES:

N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Vilazodone

Vina score: -12.1

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

Step 1 - Target prediction for Vilazodone: SwissTargetPrediction

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

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