UCSF

ZINC03924227

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2005 44 No

Popular Name: N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-4,6-dimethyl-phenyl]-sulfamoyl]phenoxy]ethyl]benzofuran-2-carb N-[2-[4-[benzyl-[2-(hydroxycarba…

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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) 5.42 10.05 -26.94 3 10 0 138 613.692 11 ↓
Hi High (pH 8-9.5) 5.42 11.26 -74.85 2 10 -1 141 612.684 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 17 0.25 Binding ≤ 1μM
MMP13_BOVIN O77656 Matrix Metalloproteinase 13, Bovin 10000 0.16 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 17 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix

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

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