| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 7th, 2009 | 25 | Yes |
Popular Name: 8-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,3-dipropyl-9H-purine-2,6-dione 8-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-o…
| 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) | 3.88 | 10.89 | -9.69 | 1 | 6 | 0 | 73 | 344.459 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6 | 0.46 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 560 | 0.35 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 560 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 3.5 | 0.47 | Binding ≤ 1μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 0.75 | 0.51 | Binding ≤ 1μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 330 | 0.36 | Binding ≤ 1μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 330 | 0.36 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 3.5 | 0.47 | Binding ≤ 10μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 0.75 | 0.51 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 330 | 0.36 | Binding ≤ 10μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 330 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
