| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 13th, 2004 | 26 | No |
Popular Name: 1,5-BIS-(3,4-DIMETHOXYPHENYL)-3-PENTADIENONE 1,5-BIS-(3,4-DIMETHOXYPHENYL)-3-…
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CAS Number: 38552-39-5
| 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) | 3.48 | 9.1 | -14.82 | 0 | 5 | 0 | 54 | 354.402 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 1690 | 0.31 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 2430 | 0.30 | Functional ≤ 10μM |
| Z80186-2-O | K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other | Other | 1830 | 0.31 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 2500 | 0.30 | Functional ≤ 10μM |
| Z80354-4-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other | Other | 2320 | 0.30 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 3800 | 0.29 | Functional ≤ 10μM |
| Z81024-5-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other | Other | 1860 | 0.31 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 3400 | 0.29 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 1600 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 2430 | 0.30 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1830 | 0.31 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 2200 | 0.30 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 2000 | 0.31 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1600 | 0.31 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 1860 | 0.31 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 2320 | 0.30 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 2320 | 0.30 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1690 | 0.31 | Functional ≤ 10μM |
