| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 6th, 2006 | 22 | No |
Popular Name: hydroxyBLAHtrione hydroxyBLAHtrione
| 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) | 3.35 | 5.11 | -54.82 | 1 | 5 | -1 | 90 | 290.254 | 0 | ↓ |
| Lo Low (pH 4.5-6) | 3.35 | 4.28 | -11.51 | 2 | 5 | 0 | 87 | 291.262 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-9-O | K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other | Other | 7200 | 0.33 | Functional ≤ 10μM |
| Z80193-1-O | L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other | Other | 7200 | 0.33 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 6900 | 0.33 | Functional ≤ 10μM |
| Z81028-1-O | Human Melanoma Cell Line (cluster #1 Of 1), Other | Other | 4100 | 0.34 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 3000 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81028 | Z81028 | Human Melanoma Cell Line | 4100 | 0.34 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 7200 | 0.33 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 3000 | 0.35 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 7200 | 0.33 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 3300 | 0.35 | Functional ≤ 10μM |
