| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 22nd, 2005 | 17 | No |
| 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) | 2.13 | 0.31 | -8.84 | 1 | 3 | 0 | 57 | 222.247 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 2.13 | 0.44 | -45.8 | 2 | 3 | 1 | 58 | 223.255 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80244-1-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other | Other | 450 | 0.52 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 7800 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 450 | 0.52 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 7800 | 0.42 | Functional ≤ 10μM |
