| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 2nd, 2006 | 22 | Yes |
Popular Name: 4-methoxy-N-[4-(2-pyridyl)-3H-thiazol-2-ylidene]-benzamide 4-methoxy-N-[4-(2-pyridyl)-3H-th…
| 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) | 2.47 | 6.31 | -13.14 | 1 | 5 | 0 | 64 | 311.366 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.53 | 5.42 | -44.73 | 0 | 5 | -1 | 70 | 310.358 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.39 | 6.1 | -40.49 | 2 | 5 | 1 | 69 | 312.374 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3200 | 0.35 | Binding ≤ 10μM |
| AA3R-1-E | Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1800 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 3200 | 0.35 | Binding ≤ 10μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 1800 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events |
