| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 25 | Yes |
Popular Name: 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzonitrile 4-(2,6-dioxo-1,3-dipropyl-7H-pur…
| 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) | 3.62 | 9.97 | -11.56 | 1 | 7 | 0 | 96 | 337.383 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.62 | 10.4 | -48.26 | 2 | 7 | 1 | 98 | 338.391 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 4 | 0.47 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 189 | 0.38 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 189 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 4.48 | 0.47 | Binding ≤ 1μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 189 | 0.38 | Binding ≤ 1μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 189 | 0.38 | Binding ≤ 1μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 4.48 | 0.47 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 189 | 0.38 | Binding ≤ 10μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 189 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
