| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 16th, 2008 | 23 | Yes |
Popular Name: 3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole 3-[2-(4-methylpiperazin-1-yl)eth…
| 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) | 1.17 | 9.79 | -46.02 | 2 | 6 | 1 | 54 | 311.413 | 4 | ↓ |
| Hi High (pH 8-9.5) | 1.17 | 7.32 | -13.37 | 1 | 6 | 0 | 53 | 310.405 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.17 | 9.66 | -49.64 | 2 | 6 | 1 | 54 | 311.413 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 310 | 0.40 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 80 | 0.43 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 105 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 304 | 0.40 | Binding ≤ 1μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 134 | 0.42 | Binding ≤ 1μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 304 | 0.40 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 134 | 0.42 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 105 | 0.42 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Serotonin receptors |
