| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 12th, 2009 | 16 | No |
Popular Name: (3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-hexa-3,5-dien-2-one (3Z,5E)-6-(3,4-dihydroxyphenyl)-…
| 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) | 0.68 | 3.65 | -19.29 | 2 | 4 | 0 | 75 | 220.224 | 4 | ↓ |
| Hi High (pH 8-9.5) | 1.43 | 2.59 | -52.67 | 2 | 4 | -1 | 81 | 219.216 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100519-2-O | KETR3 (Renal Carcinoma Cells) (cluster #2 Of 2), Other | Other | 206 | 0.59 | Functional ≤ 10μM |
| Z80224-12-O | MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other | Other | 25 | 0.67 | Functional ≤ 10μM |
| Z80682-7-O | A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other | Other | 183 | 0.59 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 183 | 0.59 | Functional ≤ 10μM |
| Z100519 | Z100519 | KETR3 (Renal Carcinoma Cells) | 206 | 0.59 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 25 | 0.67 | Functional ≤ 10μM |
