| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2009 | 16 | Yes |
Popular Name: (1R,6S)-4-(5-methoxy-3-pyridyl)-4,7-diazabicyclo[4.2.0]octane (1R,6S)-4-(5-methoxy-3-pyridyl)-…
| 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) | 1.31 | 2.66 | -41.59 | 2 | 4 | 1 | 42 | 220.296 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 1.31 | 3.13 | -85.83 | 3 | 4 | 2 | 43 | 221.304 | 2 | ↓ |
| 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 | 2700 | 0.49 | Functional ≤ 10μM |
| Z104288-1-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other | Other | 4500 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.18 | 0.85 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.18 | 0.85 | Binding ≤ 10μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 4500 | 0.47 | Functional ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 2700 | 0.49 | Functional ≤ 10μM |
