| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 29th, 2005 | 37 | No |
Popular Name: Bardoxolone methyl Bardoxolone methyl
Find On: PubMed — Wikipedia — Google
CAS Numbers: 218600-53-4 , [218600-53-4]
(4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-he
| 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) | 5.76 | 14.16 | -19.17 | 0 | 5 | 0 | 84 | 505.699 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Target | I¦ÊB/IKK | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50594-7-O | Mus Musculus (cluster #7 Of 9), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80224-2-O | MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other | Other | 50 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 50 | 0.28 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 0.1 | 0.38 | Functional ≤ 10μM |
