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 |
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 |