| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 19th, 2010 | 40 | No |
Popular Name: diethyl-hydroxy-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propoxy]BLAHdione diethyl-hydroxy-[3-[3-(hydroxyme…
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| 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) | -1.05 | 9.83 | -47.76 | 2 | 9 | 1 | 115 | 542.612 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1380 | 0.21 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 520 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 520 | 0.22 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1380 | 0.21 | Functional ≤ 10μM |
