| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 12th, 2009 | 17 | Yes |
| 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) | 3.70 | 6.72 | -37.41 | 0 | 2 | -1 | 27 | 217.251 | 0 | ↓ |
| Mid Mid (pH 6-8) | 3.70 | 7.12 | -10.97 | 1 | 2 | 0 | 29 | 218.259 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-5-O | MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other | Other | 830 | 0.50 | Functional ≤ 10μM |
| Z80244-7-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other | Other | 1370 | 0.48 | Functional ≤ 10μM |
| Z80322-1-O | NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other | Other | 1420 | 0.48 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 580 | 0.51 | Functional ≤ 10μM |
| Z80608-4-O | ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other | Other | 1550 | 0.48 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 2140 | 0.47 | Functional ≤ 10μM |
| Z80712-7-O | T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other | Other | 2100 | 0.47 | Functional ≤ 10μM |
| Z80846-2-O | F460pv8/eto Cell Line (cluster #2 Of 2), Other | Other | 1070 | 0.49 | Functional ≤ 10μM |
| Z80889-2-O | NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other | Other | 1860 | 0.47 | Functional ≤ 10μM |
| Z81024-8-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other | Other | 2060 | 0.47 | Functional ≤ 10μM |
| Z81252-10-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other | Other | 1730 | 0.47 | Functional ≤ 10μM |
| Z81280-2-O | NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other | Other | 2340 | 0.46 | Functional ≤ 10μM |
| Z81284-2-O | NCI-H647 (cluster #2 Of 2), Other | Other | 2200 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 2140 | 0.47 | Functional ≤ 10μM |
| Z80846 | Z80846 | F460pv8/eto Cell Line | 1070 | 0.49 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 830 | 0.50 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1730 | 0.47 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 1370 | 0.48 | Functional ≤ 10μM |
| Z81280 | Z81280 | NCI-H226 (Non-small Cell Lung Carcinoma Cells) | 2340 | 0.46 | Functional ≤ 10μM |
| Z80889 | Z80889 | NCI-H322M (Non-small Cell Lung Carcinoma Cells) | 1860 | 0.47 | Functional ≤ 10μM |
| Z80322 | Z80322 | NCI-H358 (Lung Carcinama Cells) | 1420 | 0.48 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 1100 | 0.49 | Functional ≤ 10μM |
| Z81284 | Z81284 | NCI-H647 | 2200 | 0.47 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 580 | 0.51 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 2100 | 0.47 | Functional ≤ 10μM |
| Z80608 | Z80608 | ZR-75-1 (Breast Carcinoma Cells) | 1550 | 0.48 | Functional ≤ 10μM |
