UCSF

ZINC66166774

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 29 Yes

Popular Name: [4-[2-[(1-benzyl-4-piperidyl)amino]-2-oxo-ethyl]phenyl] [4-[2-[(1-benzyl-4-piperidyl)ami…

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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) 2.66 10.88 -50.88 2 6 1 63 396.511 7 ↓
Hi High (pH 8-9.5) 2.66 8.63 -17.12 1 6 0 62 395.503 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8913 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HORSE P81908 Cholinesterase, Horse 8912.50938 0.24 Binding ≤ 10μM

Rings

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

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