| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 16 | Yes |
| 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) | 1.25 | -0.01 | -11.11 | 1 | 6 | 0 | 72 | 222.248 | 3 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 0.27 | -49.72 | 2 | 6 | 1 | 73 | 223.256 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1400 | 0.51 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3900 | 0.47 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3900 | 0.47 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1300 | 0.52 | Functional ≤ 10μM |
| Z50512-5-O | Cavia Porcellus (cluster #5 Of 7), Other | Other | 1300 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 1400 | 0.51 | Binding ≤ 10μM |
| AA2AR_CAVPO | P46616 | Adenosine A2a Receptor, Guinea Pig | 3900 | 0.47 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 3900 | 0.47 | Binding ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 3900 | 0.47 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 1300 | 0.52 | Functional ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 1300 | 0.52 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
