UCSF

ZINC13678144

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 Yes

Popular Name: 2-diethylaminobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-diethylaminobenzothiopheno[2,3…

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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) 3.33 8.03 -11.59 0 4 0 46 274.345 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.38 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 5.8 0.61 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 7500 0.38 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 5.8 0.61 Binding ≤ 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.