UCSF

ZINC06498222

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 3rd, 2006 21 No

Popular Name: 5-(8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-trien-3-yl)-1,3,4-oxadiazole-2-thiol 5-(8-methyl-6-phenyl-4-thia-6,7-…

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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) 3.46 4.1 -41.94 0 5 -1 57 313.387 2 ↓
Lo Low (pH 4.5-6) 2.73 4.66 -10.92 1 5 0 60 314.395 2 ↓

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 900 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 900 0.40 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 900 0.40 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.