| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2008 | 32 | Yes |
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) | 2.90 | -2.75 | -59.24 | 3 | 7 | 1 | 98 | 434.516 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.90 | -2.71 | -112.07 | 4 | 7 | 2 | 99 | 435.524 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80012-1-O | A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other | Other | 167 | 0.30 | Functional ≤ 10μM |
| Z80120-1-O | DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 276 | 0.29 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 460 | 0.28 | Functional ≤ 10μM |
| Z80751-1-O | Caov-3 Cell Line (cluster #1 Of 1), Other | Other | 41 | 0.32 | Functional ≤ 10μM |
| Z81080-1-O | KATO-III Cell Line (cluster #1 Of 1), Other | Other | 623 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80012 | Z80012 | A 172 (Glioblastoma Cells) | 110 | 0.30 | Functional ≤ 10μM |
| Z80751 | Z80751 | Caov-3 Cell Line | 4 | 0.37 | Functional ≤ 10μM |
| Z80120 | Z80120 | DLD-1 (Colon Adenocarcinoma Cells) | 110 | 0.30 | Functional ≤ 10μM |
| Z81080 | Z81080 | KATO-III Cell Line | 40 | 0.32 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 130 | 0.30 | Functional ≤ 10μM |
