| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 18 | Yes |
Popular Name: 2-chloro-4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine 2-chloro-4-[5-(4-pyridyl)-1H-1,2…
| 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) | 2.07 | 5.08 | -9.05 | 1 | 5 | 0 | 67 | 257.684 | 2 | ↓ |
| Hi High (pH 8-9.5) | 2.06 | 4.94 | -37.65 | 0 | 5 | -1 | 66 | 256.676 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH-1-E | Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.63 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 7.9 | 0.63 | Binding ≤ 1μM |
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 7.9 | 0.63 | Binding ≤ 10μM |
