| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 10th, 2004 | 21 | No |
Popular Name: ALKANNIN ALKANNIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 517-88-4 , 517-89-5 , 54952-43-1 , [517-88-4] , [54952-43-1]
| 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) | 2.20 | 3.58 | -9.23 | 3 | 5 | 0 | 95 | 288.299 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0200219A2; US4650885 | IBM Patent Data |
| Target | Fatty acid-binding protein, adipocyte(P15090)&Lipoprotein lipase(P06858)&Peroxisome proliferator-activated receptor gamma(P37231)&Sterol regulatory element-binding protein 1(P36956)&Interleukin-6(P05231)&Interleukin-10(P22301)&Interleukin-4(P05112)&Trans- | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103208-1-O | AU565 (cluster #1 Of 1), Other | Other | 900 | 0.40 | Functional ≤ 10μM |
| Z80125-2-O | DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other | Other | 5020 | 0.35 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 4030 | 0.36 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 3060 | 0.37 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 3250 | 0.37 | Functional ≤ 10μM |
| Z81020-3-O | HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other | Other | 3800 | 0.36 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 910 | 0.40 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 4270 | 0.36 | Functional ≤ 10μM |
| Z80005-1-O | 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other | Other | 5210 | 0.35 | ADME/T ≤ 10μM |
| Z80583-1-O | Vero (Kidney Cells) (cluster #1 Of 3), Other | Other | 700 | 0.41 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103208 | Z103208 | AU565 | 900 | 0.40 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 5020 | 0.35 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 910 | 0.40 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 3800 | 0.36 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 4030 | 0.36 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3060 | 0.37 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 4270 | 0.36 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 3250 | 0.37 | Functional ≤ 10μM |
| Z80005 | Z80005 | 3T3 (Fibroblast Cells) | 5210 | 0.35 | ADME/T ≤ 10μM |
| Z80583 | Z80583 | Vero (Kidney Cells) | 700 | 0.41 | ADME/T ≤ 10μM |
