| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 23 | No |
Popular Name: 4-[5-(4-methoxy-3-nitro-phenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-pyridine 4-[5-(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) | 2.72 | 7.84 | -14.36 | 1 | 8 | 0 | 110 | 311.301 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.72 | 7.7 | -44.45 | 0 | 8 | -1 | 108 | 310.293 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.72 | 7.71 | -44.36 | 0 | 8 | -1 | 108 | 310.293 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.72 | 8.25 | -42.58 | 2 | 8 | 1 | 111 | 312.309 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.72 | 8.44 | -53.59 | 2 | 8 | 1 | 111 | 312.309 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 2.72 | 8.27 | -49.4 | 2 | 8 | 1 | 111 | 312.309 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.72 | 8.12 | -46.39 | 1 | 8 | 0 | 110 | 311.301 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 2.72 | 8.12 | -46.04 | 1 | 8 | 0 | 110 | 311.301 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH-1-E | Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 17 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 17 | 0.47 | Binding ≤ 1μM |
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 17 | 0.47 | Binding ≤ 10μM |
