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 |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
5-HT1B | 5HT1B | Mouse | 5-Hydroxytryptamine | A | pKi | 8.4 | 8.4 | 8.4 | Guide to Pharmacology |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.33 | 6.33 | 6.33 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.46 | 6.46 | 6.46 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKi | 7.23 | 7.56 | 8.22 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 8.36 | 8.82 | 9.18 | ChEMBL |
D3 | DRD3 | Rat | Dopamine | A | pKi | 8.68 | 8.81 | 8.87 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.98 | 5.98 | 5.98 | ChEMBL |
D2 | DRD2 | Rat | Dopamine | A | pKi | 6.82 | 7.68 | 9.15 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
D2 | DRD2 | Human | Dopamine | A | pEC50 | 7.38 | 7.68 | 7.98 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pEC50 | 8.91 | 9.38 | 9.85 | ChEMBL |
D2 | DRD2 | Rat | Dopamine | A | pIC50 | 8.4 | 8.4 | 8.4 | ChEMBL |