| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 31st, 2009 | 17 | No |
Popular Name: (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxy-phenyl)hexa-3,5-dien-2-one (3Z,5E)-4-hydroxy-6-(4-hydroxy-3…
| 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) | 0.99 | 5.72 | -18.26 | 1 | 4 | 0 | 64 | 234.251 | 5 | ↓ |
| Hi High (pH 8-9.5) | 1.73 | 4.64 | -51.19 | 1 | 4 | -1 | 70 | 233.243 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 8000 | 0.42 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 6200 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 6200 | 0.43 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 8000 | 0.42 | Functional ≤ 10μM |
