UCSF

ZINC26568539

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 29 No

Popular Name: [(6R,7S)-2-(benzyl-methyl-carbamoyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en [(6R,7S)-2-(benzyl-methyl-carbam…

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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) 0.12 4.09 -27.74 0 9 0 110 422.459 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5132301; US5364848 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 100 0.34 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 100 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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