| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 6th, 2009 | 32 | No |
Popular Name: (2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-(2-dimethylaminoethyl)BLAHdione (2,3-dihydro-1,4-benzodioxin-6-y…
None
| 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) | 2.80 | 10.02 | -39.34 | 2 | 7 | 1 | 74 | 432.5 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.80 | 7.48 | -14.09 | 1 | 7 | 0 | 73 | 431.492 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 4000 | 0.24 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 8900 | 0.22 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 9700 | 0.22 | Functional ≤ 10μM |
| Z81335-2-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 6700 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 9700 | 0.22 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 6700 | 0.23 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 4000 | 0.24 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 8900 | 0.22 | Functional ≤ 10μM |
