| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 22nd, 2010 | 22 | No |
Popular Name: 4-[3-(4-methoxy-3-nitro-phenyl)-1H-1,2,4-triazol-5-yl]pyridine 4-[3-(4-methoxy-3-nitro-phenyl)-…
| 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) | 2.28 | 7.23 | -14.37 | 1 | 8 | 0 | 110 | 297.274 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.28 | 7.09 | -43.96 | 0 | 8 | -1 | 108 | 296.266 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH-1-E | Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3 | 0.54 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 3.3 | 0.54 | Binding ≤ 1μM |
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 3.3 | 0.54 | Binding ≤ 10μM |
