| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2005 | 34 | No |
Popular Name: Epothilone A Epothilone A
Find On: PubMed — Wikipedia — Google
CAS Number: 152044-53-6
| 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) | 3.26 | -2.03 | -12.58 | 2 | 7 | 0 | 109 | 493.666 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80003-1-O | 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 20 | 0.32 | Binding ≤ 10μM |
| Z80004-1-O | 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 6 | 0.34 | Binding ≤ 10μM |
| Z50590-1-O | Sus Scrofa (cluster #1 Of 1), Other | Other | 1120 | 0.25 | Functional ≤ 10μM |
| Z80002-2-O | 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other | Other | 2 | 0.36 | Functional ≤ 10μM |
| Z80003-1-O | 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 20 | 0.32 | Functional ≤ 10μM |
| Z80004-1-O | 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 6 | 0.34 | Functional ≤ 10μM |
| Z80164-2-O | HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other | Other | 1 | 0.37 | Functional ≤ 10μM |
| Z80188-1-O | KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other | Other | 2 | 0.36 | Functional ≤ 10μM |
| Z80224-7-O | MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other | Other | 3 | 0.35 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 3 | 0.35 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 3 | 0.35 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 2 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80003 | Z80003 | 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) | 20 | 0.32 | Binding ≤ 1μM |
| Z80004 | Z80004 | 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) | 5.9 | 0.34 | Binding ≤ 1μM |
| Z80003 | Z80003 | 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) | 20 | 0.32 | Binding ≤ 10μM |
| Z80004 | Z80004 | 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) | 5.9 | 0.34 | Binding ≤ 10μM |
| Z80002 | Z80002 | 1A9 (Ovarian Adenocarcinoma Cells) | 2.2 | 0.36 | Functional ≤ 10μM |
| Z80003 | Z80003 | 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) | 20 | 0.32 | Functional ≤ 10μM |
| Z80004 | Z80004 | 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) | 5.9 | 0.34 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 2.2 | 0.36 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 2.8 | 0.35 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 1.3 | 0.37 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 1.91 | 0.36 | Functional ≤ 10μM |
| Z80188 | Z80188 | KB 3-1 (Cervical Epithelial Carcinoma Cells) | 2.15 | 0.36 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 2.5 | 0.35 | Functional ≤ 10μM |
| Z50590 | Z50590 | Sus Scrofa | 1120 | 0.25 | Functional ≤ 10μM |
