| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 13 | Yes |
None
| 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) | 1.32 | 5.71 | -34.7 | 1 | 2 | 1 | 17 | 175.255 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.32 | 5.99 | -92.93 | 2 | 2 | 2 | 19 | 176.263 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0994875A1; WO1999000385A1 | 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 | 2 | 0.94 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 1.89 | 0.94 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 1.89 | 0.94 | Binding ≤ 10μM |
