| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 11th, 2009 | 13 | Yes |
Popular Name: 1-(3-Fluoropyridin-2-yl)piperazine 1-(3-Fluoropyridin-2-yl)piperazine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1707361-54-3 , 85386-84-1 , [85386-84-1]
| 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) | 0.55 | 2.82 | -42.38 | 2 | 3 | 1 | 33 | 182.222 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.55 | 1.41 | -6.02 | 1 | 3 | 0 | 28 | 181.214 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-2-E | Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2500 | 0.60 | Binding ≤ 10μM |
| ADA2A-2-E | Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 8 | 0.87 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 8.2 | 0.87 | Binding ≤ 1μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 2500 | 0.60 | Binding ≤ 10μM |
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 8.2 | 0.87 | Binding ≤ 10μM |
