| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 13 | No |
Popular Name: ZN-2 ZN-2
Find On: PubMed — Wikipedia — Google
CAS Numbers: 123694-03-1 , [123694-03-1]
(E)-3,4-Dihydroxybenzylideneacetone
(E)-3,4-Dihydroxybenzylideneacetone, 97%
| 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) | 1.24 | 1.39 | -10.68 | 2 | 3 | 0 | 58 | 178.187 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 173-175? | Alfa-Aesar |
| Melting_Point | 173-175° | Alfa-Aesar |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100519-2-O | KETR3 (Renal Carcinoma Cells) (cluster #2 Of 2), Other | Other | 245 | 0.71 | Functional ≤ 10μM |
| Z80224-12-O | MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other | Other | 141 | 0.74 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100519 | Z100519 | KETR3 (Renal Carcinoma Cells) | 245 | 0.71 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 141 | 0.74 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.