Ligand Data
Ligand
| Name | methylergonovine |
| SMILES | CC[C@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CO |
| InChIKey | UNBRKDKAWYKMIV-QWQRMKEZSA-N |
| Type | small-molecule |
| External Links | |
| Structure pdb | 6DRY |
| Ligand site mutations | 5-HT2B |
Structure
Properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 3 |
| Rotatable bonds | 4 |
| Molecular weight | 339.2 |
Bioactivity
| Receptor | Affinity (nM) | Potency (nM) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Min | Avg | Max | Min | Avg | Max |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A (Rhodopsin) | 9.3 | 12.1 | 15.0 | |||
| α2B | ADA2B | Human | Adrenoceptors | A (Rhodopsin) | 210 | 336 | 461 | |||
| α2A | ADA2A | Human | Adrenoceptors | A (Rhodopsin) | 596 | 1093 | 1590 | |||
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A (Rhodopsin) | 1.0 | 1.2 | 1.5 | 21.4 | 21.4 | 21.4 |
| D1 | DRD1 | Human | Dopamine | A (Rhodopsin) | 539 | 808 | 1077 | |||
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A (Rhodopsin) | 2.3 | 3.2 | 4.1 | |||
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A (Rhodopsin) | 1.2 | 1.9 | 2.5 | |||
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A (Rhodopsin) | 6.6 | 9.8 | 13.0 | |||
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A (Rhodopsin) | 0.7 | 1.6 | 2.5 | |||
| D3 | DRD3 | Human | Dopamine | A (Rhodopsin) | 57.0 | 112.0 | 167.0 | |||
| D2 | DRD2 | Human | Dopamine | A (Rhodopsin) | 276 | 552 | 829 | |||