| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2009 | 24 | 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) | 3.85 | 7.92 | -8.74 | 0 | 4 | 0 | 31 | 324.424 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80858-1-O | GC3/Cl Cell Line (cluster #1 Of 1), Other | Other | 2 | 0.51 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 5 | 0.48 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80858 | Z80858 | GC3/Cl Cell Line | 10000 | 0.29 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 2 | 0.51 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.