| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 23 | Yes |
| 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) | 4.33 | 8.44 | -51.51 | 1 | 5 | -1 | 86 | 340.465 | 13 | ↓ |
| Lo Low (pH 4.5-6) | 4.33 | 6.46 | -13.49 | 2 | 5 | 0 | 83 | 341.473 | 13 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50592-6-O | Oryctolagus Cuniculus (cluster #6 Of 8), Other | Other | 10000 | 0.30 | Functional ≤ 10μM |
| Z50597-9-O | Rattus Norvegicus (cluster #9 Of 12), Other | Other | 4600 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50592 | Z50592 | Oryctolagus Cuniculus | 10000 | 0.30 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 4350 | 0.33 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.