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

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 4
Molecular weight (Da) 339.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6DRY 7UM7
Ligand site mutations 5-HT2B 5-HT5A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1E 5HT1E Human 5-Hydroxytryptamine A pKi 7.0 7.1 7.2 Guide to Pharmacology
5-HT1F 5HT1F Human 5-Hydroxytryptamine A pKi 7.5 7.5 7.5 Guide to Pharmacology
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 9.3 9.3 9.3 Guide to Pharmacology
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.3 8.3 8.3 Guide to Pharmacology
5-HT2A 5HT2A Rat 5-Hydroxytryptamine A pKi 7.9 7.9 7.9 Guide to Pharmacology
5-HT2C 5HT2C Rat 5-Hydroxytryptamine A pKi 7.9 7.9 7.9 Guide to Pharmacology
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 8.03 8.03 8.03 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 6.68 6.68 6.68 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 8.63 8.63 8.63 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 6.22 6.22 6.22 ChEMBL
D1 DRD1 Human Dopamine A pKi 6.27 6.27 6.27 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 9.02 9.06 9.1 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.18 8.18 8.18 ChEMBL
D3 DRD3 Human Dopamine A pKi 7.24 7.24 7.24 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 9.14 9.14 9.14 ChEMBL
D2 DRD2 Human Dopamine A pKi 6.56 6.56 6.56 ChEMBL
5-HT1E 5HT1E Human 5-Hydroxytryptamine A pKi 8.14 8.14 8.14 Drug Central
5-HT1F 5HT1F Human 5-Hydroxytryptamine A pKi 8.12 8.12 8.12 Drug Central
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.03 8.03 8.03 Drug Central
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.04 8.04 8.04 Drug Central
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.08 8.08 8.08 Drug Central
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 8.05 8.05 8.05 Drug Central
α2A ADA2A Human Adrenoceptors A pKi 8.21 8.21 8.21 Drug Central
α2B ADA2B Human Adrenoceptors A pKi 8.18 8.18 8.18 Drug Central
D1 DRD1 Human Dopamine A pKi 8.2 8.2 8.2 Drug Central
D2 DRD2 Human Dopamine A pKi 8.18 8.18 8.18 Drug Central
5-HT2A 5HT2A Rat 5-Hydroxytryptamine A pKi 8.1 8.1 8.1 Drug Central
5-HT2C 5HT2C Rat 5-Hydroxytryptamine A pKi 8.1 8.1 8.1 Drug Central
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 8.1 8.1 8.1 Drug Central
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.06 8.06 8.06 Drug Central
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 9.4 9.4 9.4 Guide to Pharmacology
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 8.93 8.93 8.93 ChEMBL
D3 DRD3 Human Dopamine A pKi 8.14 8.14 8.14 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pIC50 7.82 7.82 7.82 ChEMBL
α2B ADA2B Human Adrenoceptors A pIC50 6.34 6.34 6.34 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 8.39 8.39 8.39 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 5.8 5.8 5.8 ChEMBL
D1 DRD1 Human Dopamine A pIC50 5.97 5.97 5.97 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pEC50 7.67 7.67 7.67 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 8.82 8.82 8.82 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pIC50 7.89 7.89 7.89 ChEMBL
D3 DRD3 Human Dopamine A pIC50 6.78 6.78 6.78 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 8.59 8.59 8.59 ChEMBL
D2 DRD2 Human Dopamine A pIC50 6.08 6.08 6.08 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 8.08 8.08 8.08 Drug Central
5-HT6 5HT6R Human 5-Hydroxytryptamine A pIC50 8.6 8.6 8.6 ChEMBL