ergometrine
SMILES | OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C |
InChIKey | WVVSZNPYNCNODU-XTQGRXLLSA-N |
Chemical properties
Hydrogen bond acceptors | 3 |
Hydrogen bond donors | 3 |
Rotatable bonds | 3 |
Molecular weight (Da) | 325.2 |
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-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.5 | 8.5 | 8.5 | Guide to Pharmacology |
5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.89 | 8.89 | 8.89 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.88 | 6.88 | 6.88 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.33 | 8.33 | 8.33 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.2 | 6.2 | 6.2 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.53 | 5.53 | 5.53 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.82 | 8.82 | 8.82 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.58 | 8.58 | 8.58 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.96 | 7.96 | 7.96 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 6.71 | 6.71 | 6.71 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 9.2 | 9.2 | 9.2 | ChEMBL |
5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 7.5 | 7.5 | 7.5 | PDSP Ki database |
D2 | DRD2 | Human | Dopamine | A | pKi | 6.74 | 6.74 | 6.74 | ChEMBL |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 7.06 | 7.06 | 7.06 | PDSP Ki database |
D1 | DRD1 | Bovine | Dopamine | A | pKi | 7.21 | 7.21 | 7.21 | PDSP Ki database |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
D1 | DRD1 | Human | Dopamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
α1B | ADA1B | Human | Adrenoceptors | A | pKd | 8.2 | 8.2 | 8.2 | Drug Central |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
D3 | DRD3 | Human | Dopamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.55 | 8.55 | 8.55 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 6.54 | 6.54 | 6.54 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.09 | 8.09 | 8.09 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.78 | 5.78 | 5.78 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.23 | 5.23 | 5.23 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 8.49 | 8.49 | 8.49 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.38 | 8.38 | 8.38 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 7.68 | 7.68 | 7.68 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pIC50 | 6.25 | 6.25 | 6.25 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 8.66 | 8.66 | 8.66 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pIC50 | 6.26 | 6.26 | 6.26 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pEC50 | 8.07 | 8.07 | 8.07 | Drug Central |
D2 | DRD2 | Human | Dopamine | A | pEC50 | 8.1 | 8.1 | 8.1 | Drug Central |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pEC50 | 8.11 | 8.11 | 8.11 | Drug Central |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.09 | 8.09 | 8.09 | Drug Central |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pEC50 | 8.05 | 8.05 | 8.05 | Drug Central |