| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2005 | 36 | Yes |
8-[4-[( oxy]phenyl]-1,3-di xanthinehydrate
N-(4-Cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide
| 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) | 4.48 | 12.48 | -21.39 | 2 | 10 | 0 | 135 | 486.532 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 403 | 0.25 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 612 | 0.24 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.35 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.33 | Binding ≤ 10μM |
| AA3R-2-E | Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 570 | 0.24 | Binding ≤ 10μM |
| AA1R-1-E | Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 403 | 0.25 | Functional ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 612 | 0.24 | Functional ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.34 | Functional ≤ 10μM |
| AA3R-1-E | Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 570 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 16.8 | 0.30 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 210 | 0.26 | Binding ≤ 1μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 612 | 0.24 | Binding ≤ 1μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 500 | 0.25 | Binding ≤ 1μM |
| AA2BR_MOUSE | Q60614 | Adenosine A2b Receptor, Mouse | 3.39 | 0.33 | Binding ≤ 1μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 12.8 | 0.31 | Binding ≤ 1μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 1.13 | 0.35 | Binding ≤ 1μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 570 | 0.24 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 210 | 0.26 | Binding ≤ 10μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 16.8 | 0.30 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 612 | 0.24 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 500 | 0.25 | Binding ≤ 10μM |
| AA2BR_MOUSE | Q60614 | Adenosine A2b Receptor, Mouse | 3.39 | 0.33 | Binding ≤ 10μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 12.8 | 0.31 | Binding ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 1.13 | 0.35 | Binding ≤ 10μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 570 | 0.24 | Binding ≤ 10μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 16.8 | 0.30 | Functional ≤ 10μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 403 | 0.25 | Functional ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 503 | 0.24 | Functional ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 612 | 0.24 | Functional ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 1.97 | 0.34 | Functional ≤ 10μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 570 | 0.24 | 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.