UCSF

ZINC17885367

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2008 18 Yes

Popular Name: (2S,6R)-2,6-dimethyl-1-(p-tolylsulfonyl)piperidine (2S,6R)-2,6-dimethyl-1-(p-tolyls…

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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) 3.27 6.47 -7.39 0 3 0 37 267.394 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 362 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 362 0.50 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 368 0.50 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 365 0.50 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 362 0.50 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 368 0.50 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 365 0.50 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% )