UCSF

ZINC36177037

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 23 No

Popular Name: 1-Hexadecanaminium, N,N,N-triethyl-, bromide; Ammonium, cetyldiethylethyl-, bromide; Ammonium, triethylhexadecyl-, bromide; CDEA Br; Cetyltriethylammonium bromide; EINECS 236-347-1; Hexadecyltriethylammonium bromide; LS-17145; N,N,N-Triethyl-1-hexadecanam 1-Hexadecanaminium, N,N,N-trieth…

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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) 4.99 17.37 -26.56 0 1 1 0 326.633 18 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYN1-1-E Dynamin-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9620 0.31 Binding ≤ 10μM
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 140 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYN1_HUMAN Q05193 Dynamin-1, Human 9620 0.31 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 140 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPH-ephrin mediated repulsion of cells
Formation of annular gap junctions
Gap junction degradation
MHC class II antigen presentation
Recycling pathway of L1
Retrograde neurotrophin signalling
Toll Like Receptor 4 (TLR4) Cascade

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