| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 16 | 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) | 3.56 | 5.37 | -9.95 | 2 | 3 | 0 | 41 | 240.734 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80035-2-O | B16 (Melanoma Cells) (cluster #2 Of 7), Other | Other | 4700 | 0.47 | Functional ≤ 10μM |
| Z80088-3-O | CHO (Ovarian Cells) (cluster #3 Of 4), Other | Other | 3200 | 0.48 | Functional ≤ 10μM |
| Z80166-4-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other | Other | 5000 | 0.46 | Functional ≤ 10μM |
| Z80186-11-O | K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other | Other | 1900 | 0.50 | Functional ≤ 10μM |
| Z80193-10-O | L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other | Other | 2000 | 0.50 | Functional ≤ 10μM |
| Z80211-2-O | LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 1000 | 0.53 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 4700 | 0.47 | Functional ≤ 10μM |
| Z80362-3-O | P388 (Lymphoma Cells) (cluster #3 Of 8), Other | Other | 2100 | 0.50 | Functional ≤ 10μM |
| Z80532-3-O | T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other | Other | 3600 | 0.48 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 2500 | 0.49 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80035 | Z80035 | B16 (Melanoma Cells) | 4700 | 0.47 | Functional ≤ 10μM |
| Z80088 | Z80088 | CHO (Ovarian Cells) | 3200 | 0.48 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 2300 | 0.49 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1300 | 0.52 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 1200 | 0.52 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 1000 | 0.53 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 4700 | 0.47 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 2500 | 0.49 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 2100 | 0.50 | Functional ≤ 10μM |
| Z80532 | Z80532 | T-24 (Bladder Carcinoma Cells) | 3600 | 0.48 | Functional ≤ 10μM |
