UCSF

ZINC01669613

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 22 No

Popular Name: 1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide 1-[10-(pyridin-1-ium-1-yl)decyl]…

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CAS Number: 6266-40-6

Download: MOL2 SDF SMILES Flexibase

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) -4.52 3.9 -64.46 0 2 2 7 298.474 11 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 400 0.41 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 400 0.41 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 5000 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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