| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 35 | Yes |
Popular Name: 1,3-diisobutyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-9H-purine-2,6-dione 1,3-diisobutyl-8-[1-[[3-(trifluo…
| 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) | 5.20 | 12.8 | -13.76 | 1 | 8 | 0 | 91 | 488.514 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3100 | 0.22 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4300 | 0.21 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 300 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 300 | 0.26 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 3100 | 0.22 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 4300 | 0.21 | Binding ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 300 | 0.26 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
