| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 30 | Yes |
17692-51-2; D07218; Metergoline (INN)
17692-51-2; Metergoline; Prestwick_657
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.87 | 12.27 | -49.04 | 2 | 5 | 1 | 48 | 404.534 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | 5-HT1 antagonist and 5-HT1D ligand | IBScreen Bioactives |
| Therapy | 5-HT1/5-HT2 Serotonin receptor antagonist; analgesic; antipyretic | SMDC Iconix |
| mechanism | 5-HT2 antagonist | IBScreen Bioactives |
| biological_use | Analgesic | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Analgesic; Antipyretic | ZereneX Building Blocks |
| biological_use | Antipyretic | IBScreen Bioactives |
| mechanism | Dopamine agonist | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Has moderate affinity for 5-HT6 and high affinity for 5-HT7 | IBScreen Bioactives |
| biological_use | Migraine disorgers therapy | IBScreen Bioactives |
| Indications | psychoactive | KeyOrganics Bioactives |
| mechanism | Serotonin receptor antagonist | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.35 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.36 | Binding ≤ 10μM |
| 5HT1F-1-E | Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.36 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| 5HT7R-1-E | Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 7943 | 0.24 | Functional ≤ 10μM |
| Z50466-1-O | Trypanosoma Cruzi (cluster #1 Of 8), Other | Other | 4000 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 13 | 0.37 | Binding ≤ 1μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 20 | 0.36 | Binding ≤ 1μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 20 | 0.36 | Binding ≤ 1μM |
| 5HT1D_RAT | P28565 | Serotonin 1d (5-HT1d) Receptor, Rat | 20 | 0.36 | Binding ≤ 1μM |
| 5HT1F_RAT | P30940 | Serotonin 1f (5-HT1f) Receptor, Rat | 20 | 0.36 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 0.3 | 0.44 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 0.3 | 0.44 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 0.3 | 0.44 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 0.5 | 0.43 | Binding ≤ 1μM |
| 5HT7R_HUMAN | P34969 | Serotonin 7 (5-HT7) Receptor, Human | 6.30957344 | 0.38 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 13 | 0.37 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 20 | 0.36 | Binding ≤ 10μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 20 | 0.36 | Binding ≤ 10μM |
| 5HT1D_RAT | P28565 | Serotonin 1d (5-HT1d) Receptor, Rat | 20 | 0.36 | Binding ≤ 10μM |
| 5HT1F_RAT | P30940 | Serotonin 1f (5-HT1f) Receptor, Rat | 20 | 0.36 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 0.3 | 0.44 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 0.3 | 0.44 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 0.5 | 0.43 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 0.3 | 0.44 | Binding ≤ 10μM |
| 5HT7R_HUMAN | P34969 | Serotonin 7 (5-HT7) Receptor, Human | 6.30957344 | 0.38 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 3162.27766 | 0.26 | Functional ≤ 10μM |
| Z50466 | Z50466 | Trypanosoma Cruzi | 4000 | 0.25 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Serotonin receptors |
