ergotamine



ergotamine


SMILES CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N

Chemical Properties

Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Molecular weight (Da) 581.3

Database connections

Structure pdb 4IAR 4IB4 4NC3 5TUD 6BQG 7C61
Ligand site mutations 5-HT1B 5-HT2A 5-HT2B 5-HT2C 5-HT6

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

ergotamine


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Clinical Trials

Phase I 9
Phase II 0
Phase III 0
Approved Yes

Database connections

Structure pdb 4IAR 4IB4 4NC3 5TUD 6BQG 7C61
Ligand site mutations 5-HT1B 5-HT2A 5-HT2B 5-HT2C 5-HT6

Sankey plot

Drug Information

Target Disease Phase
Gene Protein Receptor family Ligand type Class Indication name ICD11 ATC Association score Phase Approved