| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 31 | Yes |
Popular Name: 8-[1-[(2,5-dichlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-9H-purine-2,6-dione 8-[1-[(2,5-dichlorophenyl)methyl…
| 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) | 5.12 | 12.14 | -11.84 | 1 | 8 | 0 | 91 | 461.353 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 190 | 0.30 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 70 | 0.32 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 29 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 190 | 0.30 | Binding ≤ 1μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 70 | 0.32 | Binding ≤ 1μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 29 | 0.34 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 190 | 0.30 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 70 | 0.32 | Binding ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 29 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
No pre-computed analogs available. Try a structural similarity search.
