| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 23rd, 2009 | 22 | Yes |
Popular Name: 1-[3-cyano-4-(2-dimethylaminoethoxy)phenyl]pyrazole-4-carboxylic 1-[3-cyano-4-(2-dimethylaminoeth…
| 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) | 1.14 | 7.55 | -79.27 | 1 | 7 | 0 | 95 | 300.318 | 6 | ↓ |
| Hi High (pH 8-9.5) | 1.14 | 4.95 | -52.95 | 0 | 7 | -1 | 94 | 299.31 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH-2-E | Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 700 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 700 | 0.39 | Binding ≤ 1μM |
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 700 | 0.39 | Binding ≤ 10μM |
