ERGOCORNINE


SMILES CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey UJYGDMFEEDNVBF-OGGGUQDZSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Molecular weight (Da) 561.3

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Ligand site mutations 5-HT2A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 7.72 7.72 7.72 ChEMBL
α1B ADA1B Rat Adrenoceptors A pKi 8.54 8.54 8.54 ChEMBL
α1A ADA1A Rat Adrenoceptors A pKi 8.35 8.35 8.35 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 8.06 8.06 8.06 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 8.86 8.86 8.86 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 8.62 8.62 8.62 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 8.75 8.75 8.75 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 8.63 8.63 8.63 ChEMBL
D1 DRD1 Human Dopamine A pKi 6.83 6.83 6.83 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 8.15 8.15 8.15 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.16 8.16 8.16 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 7.26 7.26 7.26 ChEMBL
D3 DRD3 Human Dopamine A pKi 9.01 9.01 9.01 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.1 8.1 8.1 ChEMBL
D2 DRD2 Human Dopamine A pKi 8.78 8.78 8.78 ChEMBL
D2 DRD2 Bovine Dopamine A pKi 9.15 9.15 9.15 PDSP Ki database
D1 DRD1 Bovine Dopamine A pKi 7.44 7.44 7.44 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pIC50 7.52 7.52 7.52 ChEMBL
α1B ADA1B Rat Adrenoceptors A pIC50 8.29 8.29 8.29 ChEMBL
α1A ADA1A Rat Adrenoceptors A pIC50 7.96 7.96 7.96 ChEMBL
α1D ADA1D Human Adrenoceptors A pIC50 7.75 7.75 7.75 ChEMBL
α2B ADA2B Human Adrenoceptors A pIC50 8.52 8.52 8.52 ChEMBL
α2C ADA2C Human Adrenoceptors A pIC50 7.77 7.77 7.77 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 8.51 8.51 8.51 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 8.2 8.2 8.2 ChEMBL
D1 DRD1 Human Dopamine A pIC50 6.53 6.53 6.53 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pIC50 7.82 7.82 7.82 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 7.96 7.96 7.96 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pIC50 6.98 6.98 6.98 ChEMBL
D3 DRD3 Human Dopamine A pIC50 8.54 8.54 8.54 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 7.55 7.55 7.55 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 5.4 6.56 8.0 ChEMBL
D2 DRD2 Human Dopamine A pIC50 8.3 8.3 8.3 ChEMBL