UCSF

ZINC13678182

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 Yes

Popular Name: N-(benzyl-oxo-BLAHyl)benzamide N-(benzyl-oxo-BLAHyl)benzamide

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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) 3.47 9.76 -48.95 2 6 1 77 418.498 4 ↓
Hi High (pH 8-9.5) 3.47 8.68 -16.69 1 6 0 75 417.49 4 ↓
Mid Mid (pH 6-8) 3.47 12.15 -106.15 3 6 2 78 419.506 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 2860 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 2860 0.26 Binding ≤ 10μM

Rings

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

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