| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 11th, 2008 | 24 | 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) | 4.02 | 9.71 | -12.42 | 0 | 4 | 0 | 41 | 321.376 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.02 | 9.74 | -30.59 | 1 | 4 | 1 | 42 | 322.384 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 316 | 0.38 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 316 | 0.38 | Functional ≤ 10μM |
| Z80485-3-O | SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other | Other | 316 | 0.38 | Functional ≤ 10μM |
| Z80682-7-O | A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other | Other | 316 | 0.38 | Functional ≤ 10μM |
| Z80928-6-O | HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other | Other | 316 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 316.227766 | 0.38 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 316.227766 | 0.38 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 316.227766 | 0.38 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 316.227766 | 0.38 | Functional ≤ 10μM |
| Z80485 | Z80485 | SK-MEL-28 (Melanoma Cells) | 316.227766 | 0.38 | Functional ≤ 10μM |
