UCSF

ZINC00597431

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 35 Yes

Popular Name: 1-Benzyl-4-(2-(N-(4'-(benzylsulfonyl)benzoyl)-N-methylamino)ethyl)piperidine; Benzamide, N-methyl-N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-4-((phenylmethyl)sulfonyl)-, monohydrochloride; LS-27231; N-Methyl-N-(4'-(1'-benzylpiperidine)ethyl)-4-benzylsulf 1-Benzyl-4-(2-(N-(4'-(benzylsulf…

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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) 4.02 -1.72 -52.77 1 5 1 58 491.677 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 0.56 0.37 Binding ≤ 1μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 0.6 0.37 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 0.56 0.37 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 0.6 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC

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