UCSF

ZINC53298901

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 19 Yes

Popular Name: 5-chloro-2-(2-fluorophenyl)-3,1-benzoxazin-4-one 5-chloro-2-(2-fluorophenyl)-3,1-…

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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) 3.95 7.43 -10.96 0 3 0 43 275.666 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 53 0.54 Binding ≤ 10μM
Z100748-1-O Neutrophils (cluster #1 Of 2), Other Other 77 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 30.8 0.55 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 30.8 0.55 Binding ≤ 10μM
Z100748 Z100748 Neutrophils 77.1 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix

Rings

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

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