| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2010 | 20 | 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) | 4.99 | 10.3 | -23.05 | 3 | 4 | 1 | 51 | 273.404 | 8 | ↓ |
| Hi High (pH 8-9.5) | 4.99 | 9.93 | -8.12 | 2 | 4 | 0 | 50 | 272.396 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-4-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other | Other | 6960 | 0.36 | Functional ≤ 10μM |
| Z81252-10-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other | Other | 1090 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 6960 | 0.36 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1090 | 0.42 | Functional ≤ 10μM |
