UCSF

ZINC00898523

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 8th, 2005 35 Yes

Popular Name: (+)-6,7',10,11-Tetramethoxyemetan; (+)-Emetine, 2HCl, 4.5H2O [French]; 2H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-ethyl-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-, (+)-, hydrochloride, hydrate (2:4:9); LS-40231 (+)-6,7',10,11-Tetramethoxyemeta…

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Physical Representations

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 1.1 -129.92 3 6 2 57 482.665 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RBBP9-1-E Putative Hydrolase RBBP9 (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.20 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 60 0.29 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 33 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 7 0.33 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 40 0.30 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 40 0.30 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 3), Other Other 80 0.28 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 56 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RBBP9_HUMAN O75884 Putative Hydrolase RBBP9, Human 7800 0.20 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 40 0.30 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 60 0.29 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 33 0.30 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 40 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 7 0.33 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 0.19 0.39 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 56 0.29 ADME/T ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )