| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 8th, 2009 | 13 | Yes |
Popular Name: (1S,5S)-3-(3-pyridyl)-3,6-diazabicyclo[3.2.0]heptane (1S,5S)-3-(3-pyridyl)-3,6-diazab…
| 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) | 0.83 | 1.74 | -46.84 | 2 | 3 | 1 | 33 | 176.243 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.83 | 2.17 | -90.64 | 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 | 1 | 0.97 | Binding ≤ 10μM |
| ACHA3-2-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic | Eukaryotes | 6100 | 0.56 | Functional ≤ 10μM |
| ACHA4-2-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1600 | 0.62 | Functional ≤ 10μM |
| Z104283-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other | Other | 1600 | 0.62 | Functional ≤ 10μM |
| Z104288-1-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other | Other | 6100 | 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 | 1.2 | 0.96 | Binding ≤ 1μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 1.2 | 0.96 | Binding ≤ 10μM |
| ACHA3_HUMAN | P32297 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human | 6100 | 0.56 | Functional ≤ 10μM |
| ACHA4_HUMAN | P43681 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human | 1600 | 0.62 | Functional ≤ 10μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 6100 | 0.56 | Functional ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 1600 | 0.62 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Highly calcium permeable nicotinic acetylcholine receptors | |
| Highly calcium permeable postsynaptic nicotinic acetylcholine receptors | |
| Highly sodium permeable acetylcholine nicotinic receptors |
