| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 30th, 2005 | 27 | 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) | 1.99 | 7.91 | -20.82 | 0 | 14 | 0 | 175 | 384.305 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80054-1-O | Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 2600 | 0.29 | Functional ≤ 10μM |
| Z80156-8-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #8 Of 12), Other | Other | 200 | 0.35 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 800 | 0.32 | Functional ≤ 10μM |
| Z80354-1-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 800 | 0.32 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 1100 | 0.31 | Functional ≤ 10μM |
| Z80551-1-O | TK-10 (Renal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 500 | 0.33 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 1500 | 0.30 | Functional ≤ 10μM |
| Z81335-2-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 600 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1500 | 0.30 | Functional ≤ 10μM |
| Z80054 | Z80054 | Caco-2 (Colon Adenocarcinoma Cells) | 2600 | 0.29 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 600 | 0.32 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 200 | 0.35 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 800 | 0.32 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 800 | 0.32 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1100 | 0.31 | Functional ≤ 10μM |
| Z80551 | Z80551 | TK-10 (Renal Carcinoma Cells) | 500 | 0.33 | Functional ≤ 10μM |
