| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 21st, 2009 | 24 | No |
Popular Name: N-(1-azabicyclo[2.2.2]oct-3-yl)-6-bromo-7-nitro-1H-benzimidazole-4-carboxamide N-(1-azabicyclo[2.2.2]oct-3-yl)-…
| 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) | 1.87 | 7.27 | -60.09 | 2 | 8 | 0 | 106 | 394.229 | 3 | ↓ |
| Mid Mid (pH 6-8) | 1.87 | 7.26 | -59.79 | 2 | 8 | 0 | 106 | 394.229 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 9 | 0.47 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 8.8 | 0.47 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 8.8 | 0.47 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 8.8 | 0.47 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 8.8 | 0.47 | Binding ≤ 10μM |
