| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 20 | Yes |
Popular Name: (1S,2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)bicyclo[3.1.0]hexane-3,4-diol (1S,2R,3S,4R,5R)-2-(6-aminopurin…
| 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) | -1.09 | -1.56 | -11.66 | 5 | 8 | 0 | 130 | 277.284 | 2 | ↓ |
| Lo Low (pH 4.5-6) | -1.09 | -1.29 | -37.21 | 6 | 8 | 1 | 132 | 278.292 | 2 | ↓ |
| Lo Low (pH 4.5-6) | -1.09 | -5.67 | -36.68 | 6 | 8 | 1 | 132 | 278.292 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1680 | 0.40 | Binding ≤ 10μM |
| AA3R-2-E | Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 404 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 404 | 0.45 | Binding ≤ 1μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 1680 | 0.40 | Binding ≤ 10μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 404 | 0.45 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events |
