| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2010 | 21 | No |
Popular Name: 6-(2-formylphenyl)-7-methoxy-1,3-benzodioxole-5-carbaldehyde 6-(2-formylphenyl)-7-methoxy-1,3…
| 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) | 3.07 | 5.43 | -10.67 | 0 | 5 | 0 | 62 | 284.267 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125-9-O | DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other | Other | 9610 | 0.33 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 9080 | 0.34 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 9150 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 9080 | 0.34 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 9610 | 0.33 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 9150 | 0.34 | Functional ≤ 10μM |
