| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2009 | 22 | No |
Popular Name: (3E,5E)-1-methyl-3,5-bis(4-pyridylmethylene)piperidin-4-one (3E,5E)-1-methyl-3,5-bis(4-pyrid…
| 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) | 1.37 | 5.82 | -8.94 | 0 | 4 | 0 | 46 | 291.354 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80244-1-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other | Other | 500 | 0.40 | Functional ≤ 10μM |
| Z80682-2-O | A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other | Other | 4200 | 0.34 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 800 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 4200 | 0.34 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 800 | 0.39 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 500 | 0.40 | Functional ≤ 10μM |
