UCSF

ZINC12368743

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 34 No

Popular Name: N1-[4-(trifluoromethoxy)phenyl]-2-{2-[(4-cyclohexylphenyl)imino]-4-oxo-1,3-thiazolan-5-yl}acetamide N1-[4-(trifluoromethoxy)phenyl]-…

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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) 5.81 -0.5 -10.42 2 6 0 80 491.535 7 ↓

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 2900 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 2900 0.23 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 2900 0.23 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% )

No pre-computed analogs available. Try a structural similarity search.