| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 14 | Yes |
Popular Name: (1S,6R)-4-(3-pyridyl)-4-aza-7-azoniabicyclo[4.2.0]octane (1S,6R)-4-(3-pyridyl)-4-aza-7-az…
| 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) | 1.11 | 3.39 | -40.27 | 2 | 3 | 1 | 33 | 190.27 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.11 | 3.84 | -87.33 | 3 | 3 | 2 | 34 | 191.278 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other | Other | 0 | 0.00 | Binding ≤ 10μM |
| Z104283-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other | Other | 71 | 0.71 | Functional ≤ 10μM |
| Z104288-1-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other | Other | 48 | 0.73 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.1 | 1.00 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.1 | 1.00 | Binding ≤ 10μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 48 | 0.73 | Functional ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 71 | 0.71 | Functional ≤ 10μM |
