UCSF

ZINC29046870

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 34 No

Popular Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-(5-((1,2,3,4-tetrahydroacridin-9-yl)amino)pentyl)acrylamide (E)-3-(4-hydroxy-3-methoxyphenyl…

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CAS Number: 1036298-20-0

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) 5.27 9.64 -42.73 4 6 1 85 460.598 10 ↓

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 4 0.35 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4.4 0.34 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 6.7 0.34 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4.4 0.34 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 6.7 0.34 Binding ≤ 10μM

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

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