| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 11th, 2010 | 14 | Yes |
Popular Name: 2,5-Diazabicyclo[2.2.2]octane, 2-(3-pyridinyl)-, (1R,4R)- (9CI) 2,5-Diazabicyclo[2.2.2]octane, 2…
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CAS Number: 286944-31-8
| 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) | 0.99 | 3.78 | -45.4 | 2 | 3 | 1 | 33 | 190.27 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.99 | 2.5 | -4.15 | 1 | 3 | 0 | 28 | 189.262 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.99 | 4.23 | -87.89 | 3 | 3 | 2 | 34 | 191.278 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | WO2000044755A1 | IBM Patent Data |
| 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 | 280 | 0.66 | 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 |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 280 | 0.66 | Functional ≤ 10μM |
