UCSF

ZINC35079571

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2009 27 Yes

Popular Name: ethyl ethyl

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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) 4.26 10.77 -31.07 4 5 1 78 364.469 4 ↓

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 122 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 80 0.37 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 120 0.36 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 120 0.36 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 80 0.37 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.