| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 29th, 2008 | 15 | No |
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) | 3.16 | 8.29 | -11.32 | 0 | 2 | 0 | 26 | 200.237 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-12-O | MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other | Other | 3500 | 0.51 | Functional ≤ 10μM |
| Z80362-4-O | P388 (Lymphoma Cells) (cluster #4 Of 8), Other | Other | 3800 | 0.51 | Functional ≤ 10μM |
| Z80682-7-O | A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other | Other | 9100 | 0.47 | Functional ≤ 10μM |
| Z81020-2-O | HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other | Other | 2400 | 0.52 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 3000 | 0.52 | Functional ≤ 10μM |
| Z81252-7-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other | Other | 5400 | 0.49 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 9100 | 0.47 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 2400 | 0.52 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 3000 | 0.52 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3500 | 0.51 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 5400 | 0.49 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 3800 | 0.51 | Functional ≤ 10μM |
