| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 25 | Yes |
Popular Name: BRD-K46102431-001-12-9 BRD-K46102431-001-12-9
| 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) | 5.21 | 10.99 | -13.83 | 1 | 4 | 0 | 55 | 395.311 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 2.77 | 7.56 | -60.87 | 1 | 9 | -1 | 133 | 449.468 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.77 | 7.86 | -21.89 | 2 | 9 | 0 | 131 | 450.476 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 236 | 0.37 | Functional ≤ 10μM |
| Z80466-1-O | SF268 (cluster #1 Of 4), Other | Other | 319 | 0.36 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 285 | 0.37 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 187 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 187 | 0.38 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 236 | 0.37 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 285 | 0.37 | Functional ≤ 10μM |
| Z80466 | Z80466 | SF268 | 319 | 0.36 | Functional ≤ 10μM |
