Ligand Data

Ligand

id 2361
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