| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 9th, 2009 | 28 | No |
Popular Name: 5-(5,6-dihydroxy-2-methoxy-1-naphthyl)-6-methoxy-naphthalene-1,2-diol 5-(5,6-dihydroxy-2-methoxy-1-nap…
| 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) | 4.54 | 2.32 | -22.57 | 4 | 6 | 0 | 99 | 378.38 | 3 | ↓ |
| Hi High (pH 8-9.5) | 4.54 | 3.08 | -57.07 | 3 | 6 | -1 | 102 | 377.372 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 8700 | 0.25 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 7000 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 6000 | 0.26 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 8300 | 0.25 | Functional ≤ 10μM |
