DrugDevCovid19

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

Telcagepant

ID MW HBD HBA
11319053  566.524
RB NOA Rings logP
6953.00

Function

DrugBank ID:

DB12228


Description:

Telcagepant has been investigated for the treatment of Migraine. It is an antagonist of the receptor for calcitonin gene-related peptide (CGRP), a primary neuropeptide involved in the pathophysiology of migraine. CGRP and its receptors are found in areas of the central and peripheral nervous system that are important for the transmission of migraine pain. During migraine attacks, CGRP activates these receptors and facilitates the transmission of pain impulses. [DrugBank]

Targets:

Calcitonin gene-related peptide 1 (Humans); Calcitonin gene-related peptide 2 (Humans); Calcitonin gene-related peptide type 1 receptor (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Telcagepant

Vina score: -8.8

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

Step 1 - Target prediction for Telcagepant: SwissTargetPrediction

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

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