UCSF

ZINC00063844

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2005 16 No

Popular Name: 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid 3-(2,5-dioxopyrrolidin-1-yl)benz…

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CAS Numbers: 60693-31-4 , [60693-31-4]

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) 0.05 5.63 -60.92 0 5 -1 78 218.188 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 237 - 239 Enamine Building Blocks
MP 237...239 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 33 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 33.4 0.65 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 33.4 0.65 Binding ≤ 10μM

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