dihydroergotamine


SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O
InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Molecular weight (Da) 583.3

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 4IAQ
Ligand site mutations 5-HT1B

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H4 HRH4 Human Histamine A pKi 7.3 7.75 8.2 Guide to Pharmacology
H2 HRH2 Human Histamine A pKi 5.1 5.1 5.1 ChEMBL
H3 HRH3 Human Histamine A pKi 5.2 5.2 5.2 ChEMBL
H4 HRH4 Human Histamine A pKi 7.3 7.3 7.3 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H1 HRH1 Human Histamine A pEC50 4.8 4.8 4.8 ChEMBL
H2 HRH2 Human Histamine A pEC50 5.5 5.52 5.54 ChEMBL
H3 HRH3 Human Histamine A pEC50 4.91 4.91 4.91 ChEMBL
H4 HRH4 Human Histamine A pEC50 7.15 7.35 7.5 ChEMBL
H4 HRH4 Mouse Histamine A pEC50 5.8 5.8 5.8 ChEMBL
H4 HRH4 Rat Histamine A pEC50 5.6 5.6 5.6 ChEMBL