| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 22nd, 2010 | 28 | No |
Popular Name: (1E,6E)-1-(3,4-dimethoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione (1E,6E)-1-(3,4-dimethoxyphenyl)-…
| 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) | 2.61 | 9.2 | -22.81 | 1 | 6 | 0 | 82 | 382.412 | 9 | ↓ |
| Hi High (pH 8-9.5) | 3.36 | 8.15 | -55.97 | 1 | 6 | -1 | 88 | 381.404 | 8 | ↓ |
| 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 | 6000 | 0.26 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 3300 | 0.27 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 6800 | 0.26 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 7200 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 3300 | 0.27 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 7200 | 0.26 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 6000 | 0.26 | Functional ≤ 10μM |
