| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2011 | 30 | 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) | 2.74 | 12.93 | -35.29 | 1 | 8 | 1 | 89 | 399.434 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.74 | 13.4 | -112.65 | 2 | 8 | 2 | 90 | 400.442 | 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 | 7000 | 0.24 | Functional ≤ 10μM |
| Z80354-4-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other | Other | 5000 | 0.25 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 4050 | 0.25 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 1700 | 0.27 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 2300 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1700 | 0.27 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 7000 | 0.24 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 2300 | 0.26 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 5000 | 0.25 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 4050 | 0.25 | Functional ≤ 10μM |
