| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 15 | Yes |
Popular Name: (1R,5S)-3-(6-chloro-3-pyridyl)-7-methyl-3,7-diazabicyclo[3.1.1]heptane (1R,5S)-3-(6-chloro-3-pyridyl)-7…
| 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) | 1.99 | 5.55 | -42.07 | 1 | 3 | 1 | 21 | 224.715 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.99 | 2.53 | -5.05 | 0 | 3 | 0 | 19 | 223.707 | 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 |
| ACHA7-1-E | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 20 | 0.72 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 0.43 | 0.87 | Binding ≤ 1μM |
| ACHA7_RAT | Q05941 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat | 20 | 0.72 | Binding ≤ 1μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 0.43 | 0.87 | Binding ≤ 10μM |
| ACHA7_RAT | Q05941 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat | 20 | 0.72 | Binding ≤ 10μM |
