| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 26 | Yes |
Popular Name: 2-[2-(4-methylpiperazin-1-yl)-3-vinyl-4-quinolyl]phenol 2-[2-(4-methylpiperazin-1-yl)-3-…
None
| 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) | 4.64 | 9.64 | -40.91 | 2 | 4 | 1 | 41 | 346.454 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.64 | 7.17 | -10.68 | 1 | 4 | 0 | 40 | 345.446 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.64 | 7.56 | -25.84 | 2 | 4 | 1 | 41 | 346.454 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-2-E | Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 0.9 | 0.49 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 0.9 | 0.49 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 0.9 | 0.49 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 0.9 | 0.49 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
