UCSF

ZINC13946918

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 30th, 2008 20 No

Popular Name: (2S,6R)-2,6-dimethyl-1-(2-nitrophenyl)sulfonyl-piperidine (2S,6R)-2,6-dimethyl-1-(2-nitrop…

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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) 2.73 7.79 -20.64 0 6 0 83 298.364 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 195 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 195 0.47 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 185 0.47 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 180 0.47 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 195 0.47 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 185 0.47 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 180 0.47 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% )