| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2009 | 25 | 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) | 2.96 | 9.99 | -52.5 | 1 | 5 | 0 | 67 | 334.375 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.96 | 7.46 | -55.6 | 0 | 5 | -1 | 65 | 333.367 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.96 | 8.95 | -42.04 | 2 | 5 | 1 | 64 | 335.383 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 6739 | 0.29 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 2800 | 0.31 | Functional ≤ 10μM |
| Z80354-1-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 5500 | 0.29 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 820 | 0.34 | Functional ≤ 10μM |
| Z81017-2-O | WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 4700 | 0.30 | Functional ≤ 10μM |
| Z81261-1-O | UACC-375 (cluster #1 Of 1), Other | Other | 7547 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 820 | 0.34 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 6739 | 0.29 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1200 | 0.33 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 5500 | 0.29 | Functional ≤ 10μM |
| Z81261 | Z81261 | UACC-375 | 7547 | 0.29 | Functional ≤ 10μM |
| Z81017 | Z81017 | WiDr (Colon Adenocarcinoma Cells) | 2220 | 0.32 | Functional ≤ 10μM |
