ergotamine


SMILES O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N

Chemical properties

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

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

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

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
OXE OXER1 Human Leukotriene A pEC50 6.5 6.5 6.5 Guide to Pharmacology