| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 11th, 2010 | 15 | Yes |
Popular Name: (1R,4R)-5-(5-methoxy-3-pyridyl)-2,5-diazabicyclo[2.2.1]heptane (1R,4R)-5-(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) | 0.92 | 2.61 | -45.76 | 2 | 4 | 1 | 42 | 206.269 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.92 | 1.32 | -5.34 | 1 | 4 | 0 | 37 | 205.261 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 0.92 | 3.07 | -89.77 | 3 | 4 | 2 | 43 | 207.277 | 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 | 1 | 0.84 | Binding ≤ 10μM |
| Z104283-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other | Other | 5700 | 0.49 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.12 | 0.93 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.12 | 0.93 | Binding ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 5700 | 0.49 | Functional ≤ 10μM |
