| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 35 | Yes |
Popular Name: EMETINE EMETINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 14198-59-5 , 316-42-7 , 316-42-7, 483-18-1 [emetine] , 483-18-1 , [14198-59-5]
316-42-7; D03985; Emetine hydrochloride (USP)
316-42-7; Emetine dihydrochloride; Prestwick_196
Emetan; Emetin; Emetine; cephaeline methyl ether; methyl cephaeline
Emetine (BAN); Emetine HCl (USP)
Emetine (BAN); Emetine Hydrochloride (USP)
| 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) | 3.64 | 12.15 | -129.24 | 3 | 6 | 2 | 58 | 482.665 | 7 | ↓ |
| Hi High (pH 8-9.5) | 3.64 | 8.75 | -11.58 | 1 | 6 | 0 | 52 | 480.649 | 7 | ↓ |
| Mid Mid (pH 6-8) | 3.64 | 10.9 | -51.82 | 2 | 6 | 1 | 53 | 481.657 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 6.956 | Bitter DB |
| Target | Cyclin-dependent kinase inhibitor 1(P38936)&Apoptosis regulator BAX(Q07812)&Cytochrome c(P99999)&Activator of 90 kDa heat shock protein ATPase homolog 1(O95433)&RAC-alpha serine/threonine-protein kinase(P31749) | Herbal Ingredients Targets |
| PUBCHEM_PATENT_ID | EP0305968A2; US5239066; US5662908 | IBM Patent Data |
| Patent Database Links | EP1710256; EP1726650; US2007183979; US2007183980; US2007184020; WO2005075449; WO2008117079 | ChEBI |
| Therapy | inhibits RNA, DNA and protein synthesis | SMDC MicroSource |
| UniProt Database Links | RBBP9_HUMAN; RS14_CRIGR; S22A5_HUMAN | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50422-1-O | Entamoeba Histolytica (cluster #1 Of 5), Other | Other | 2230 | 0.23 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 960 | 0.24 | Functional ≤ 10μM |
| Z80088-1-O | CHO (Ovarian Cells) (cluster #1 Of 4), Other | Other | 139 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80088 | Z80088 | CHO (Ovarian Cells) | 139 | 0.27 | Functional ≤ 10μM |
| Z50422 | Z50422 | Entamoeba Histolytica | 2230 | 0.23 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.1 | 0.40 | Functional ≤ 10μM |
