| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 22nd, 2010 | 22 | No |
Popular Name: 4-[3-(4-chloro-3-nitro-phenyl)-1H-1,2,4-triazol-5-yl]-2-methyl-pyridine 4-[3-(4-chloro-3-nitro-phenyl)-1…
| 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) | 3.34 | 8.14 | -11.13 | 1 | 7 | 0 | 100 | 315.72 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.34 | 7.98 | -38.78 | 0 | 7 | -1 | 99 | 314.712 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.34 | 8.57 | -46.75 | 2 | 7 | 1 | 102 | 316.728 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH-1-E | Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 30 | 0.48 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 30 | 0.48 | Binding ≤ 1μM |
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 30 | 0.48 | Binding ≤ 10μM |
