| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2011 | 32 | Yes |
Popular Name: [3-(benzenesulfonyl)-2-(4-dimethylaminophenyl)imidazol-4-yl]-(4-fluorophenyl)methanone [3-(benzenesulfonyl)-2-(4-dimeth…
| 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) | 4.98 | 10.74 | -11.6 | 0 | 6 | 0 | 72 | 449.507 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 4.98 | 11.62 | -55.47 | 1 | 6 | 0 | 73 | 450.515 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103203-1-O | A375 (cluster #1 Of 3), Other | Other | 55 | 0.32 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 74 | 0.31 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 83 | 0.31 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 56 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103203 | Z103203 | A375 | 55 | 0.32 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 74 | 0.31 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 56 | 0.32 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 83 | 0.31 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
