| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 3rd, 2006 | 15 | Yes |
Popular Name: DNC003746 DNC003746
1-Methyl-3-propyl-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-propyl-; LS-127052; Xanthine, 1-methyl-3-propyl-
| 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) | 0.87 | 4.92 | -11.58 | 1 | 6 | 0 | 73 | 208.221 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1900 | 0.53 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8000 | 0.48 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8000 | 0.48 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1600 | 0.54 | Functional ≤ 10μM |
| Z50512-5-O | Cavia Porcellus (cluster #5 Of 7), Other | Other | 1600 | 0.54 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 6300 | 0.49 | Binding ≤ 10μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 1900 | 0.53 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 8000 | 0.48 | Binding ≤ 10μM |
| AA2AR_CAVPO | P46616 | Adenosine A2a Receptor, Guinea Pig | 8000 | 0.48 | Binding ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 8000 | 0.48 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 1600 | 0.54 | Functional ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 1600 | 0.54 | Functional ≤ 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.