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


8223  581.734
RB NOA Rings logP


DrugBank ID:



A vasoconstrictor found in ergot of Central Europe. It is an alpha-1 selective adrenergic agonist and is commonly used in the treatment of migraine disorders. [DrugBank]


5-hydroxytryptamine receptor 1D (Humans); 5-hydroxytryptamine receptor 1B (Humans); 5-hydroxytryptamine receptor 2A (Humans); Dopamine D2 receptor (Humans); Alpha-1A adrenergic receptor (Humans); Alpha-1B adrenergic receptor (Humans); Alpha-1D adrenergic receptor (Humans); Alpha-2A adrenergic receptor (Humans); D(1) dopamine receptor (Humans); 5-hydroxytryptamine receptor 1A (Humans); 5-hydroxytryptamine receptor 1F (Humans); 5-hydroxytryptamine receptor 2C (Humans); 5-hydroxytryptamine receptor 2B (Humans); Alpha-2C adrenergic receptor (Humans) [DrugBank]


Ergotamine is a vasoconstrictor and alpha adrenoreceptor antagonist. The pharmacological properties of ergotamine are extremely complex; some of its actions are unrelated to each other, and even mutually antagonistic. The drug has partial agonist and/or antagonist activity against tryptaminergic, dopaminergic and alpha adrenergic receptors depending upon their site, and it is a highly active uterine stimulant. It causes constriction of peripheral and cranial blood vessels and produces depression of central vasomotor centers. The pain of a migraine attack is believed to be due to greatly increased amplitude of pulsations in the cranial arteries, especially the meningeal branches of the external carotid artery. Ergotamine reduces extracranial blood flow, causes a decline in the amplitude of pulsation in the cranial arteries, and decreases hyperperfusion of the territory of the basilar artery. It does not reduce cerebral hemispheric blood flow. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Ergotamine

Vina score: -9.8

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

Step 1 - Target prediction for Ergotamine: SwissTargetPrediction

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

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