| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 33 | Yes |
Popular Name: [2-(4-methylpiperazin-1-yl)-4-phenyl-3-quinolyl]methyl [2-(4-methylpiperazin-1-yl)-4-ph…
| 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) | 6.00 | 15.66 | -39.77 | 1 | 5 | 1 | 47 | 438.551 | 6 | ↓ |
| Hi High (pH 8-9.5) | 6.00 | 13.19 | -10.37 | 0 | 5 | 0 | 46 | 437.543 | 6 | ↓ |
| Mid Mid (pH 6-8) | 6.00 | 13.57 | -30.19 | 1 | 5 | 1 | 47 | 438.551 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-4-E | Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 4100 | 0.23 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7600 | 0.22 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 31 | 0.32 | Binding ≤ 10μM |
| 5HT3A-2-E | Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic | Eukaryotes | 9 | 0.34 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.34 | Binding ≤ 10μM |
| SC6A4-2-E | Serotonin Transporter (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1100 | 0.25 | Binding ≤ 10μM |
| Z80334-1-O | NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other | Other | 9 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 31 | 0.32 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 8.8 | 0.34 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 8.8 | 0.34 | Binding ≤ 1μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 4100 | 0.23 | Binding ≤ 10μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 7600 | 0.22 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 31 | 0.32 | Binding ≤ 10μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 8.8 | 0.34 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 8.8 | 0.34 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 1100 | 0.25 | Binding ≤ 10μM |
| Z80334 | Z80334 | NG108-15 (Neuroblastoma-glioma Hybrid Cells) | 9 | 0.34 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.
