| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 20th, 2005 | 46 | No |
Popular Name: gambogic acid gambogic acid
Find On: PubMed — Wikipedia — Google
CAS Number: 2752-65-0
| 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) | 7.79 | 2.33 | -65.86 | 1 | 8 | -1 | 122 | 627.754 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | Cell division protein kinase 12(Q9NYV4)&Apoptosis regulator BAX(Q07812)&Caspase-9(P55211)&Caspase-3(P42574)&Cellular tumor antigen p53(P04637) | Herbal Ingredients Targets |
| 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 | 5610 | 0.16 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 500 | 0.19 | Functional ≤ 10μM |
| Z80493-2-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other | Other | 3060 | 0.17 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 5810 | 0.16 | Functional ≤ 10μM |
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 700 | 0.19 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 700 | 0.19 | Functional ≤ 10μM |
| Z81020-2-O | HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other | Other | 2400 | 0.17 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 700 | 0.19 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 3650 | 0.17 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 700 | 0.19 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 700 | 0.19 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 2400 | 0.17 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 3520 | 0.17 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 2190 | 0.17 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 3060 | 0.17 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 700 | 0.19 | Functional ≤ 10μM |
