| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 11th, 2010 | 13 | Yes |
Popular Name: 2,5-Diazabicyclo[2.2.1]heptane, 2-(3-pyridinyl)-, (1R,4R)- (9CI) 2,5-Diazabicyclo[2.2.1]heptane, …
Find On: PubMed — Wikipedia — Google
CAS Number: 286943-81-5
| 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) | 0.72 | 3.35 | -44.46 | 2 | 3 | 1 | 33 | 176.243 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.72 | 2.06 | -4.48 | 1 | 3 | 0 | 28 | 175.235 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.72 | 3.8 | -87.36 | 3 | 3 | 2 | 34 | 177.251 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA4-1-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ACHA3-2-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic | Eukaryotes | 6400 | 0.56 | Functional ≤ 10μM |
| 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 | 6400 | 0.56 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 0.15 | 1.06 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.1 | 1.08 | Binding ≤ 1μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 0.15 | 1.06 | Binding ≤ 10μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.1 | 1.08 | Binding ≤ 10μM |
| ACHA3_HUMAN | P32297 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human | 6400 | 0.56 | Functional ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 370 | 0.69 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Highly calcium permeable nicotinic acetylcholine receptors | |
| Highly calcium permeable postsynaptic nicotinic acetylcholine receptors | |
| Highly sodium permeable acetylcholine nicotinic receptors |
