| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 13th, 2008 | 20 | Yes |
None
| 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) | 2.90 | 0.15 | -7.94 | 1 | 6 | 0 | 73 | 278.356 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.90 | 0.36 | -37.26 | 2 | 6 | 1 | 74 | 279.364 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0503563A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 49 | 0.51 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1500 | 0.41 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 49 | 0.51 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 49 | 0.51 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 1500 | 0.41 | Binding ≤ 10μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 1500 | 0.41 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
