UCSF

ZINC14980235

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 11 Yes

Popular Name: 6-Fluorobenzo[d]isoxazol-3(2H)-one 6-Fluorobenzo[d]isoxazol-3(2H)-one

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CAS Numbers: 99822-24-9 , [99822-24-9]

Other Names:

MFCD13180537

NA

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) 1.77 0.34 -41.99 0 3 -1 49 152.104 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0971926A1; WO1998042710A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 444 0.81 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXDA_PIG P00371 D-amino-acid Oxidase, Pig 444 0.81 Binding ≤ 1μM
OXDA_PIG P00371 D-amino-acid Oxidase, Pig 444 0.81 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glyoxylate metabolism

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

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