Reaction Details Report a problem with these data
Target
Beta-lactamase
Ligand
BDBM54828
Substrate
n/a
Meas. Tech.
Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA)
IC50
7079±n/a nM
Citation
 PubChem, PC Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA) PubChem Bioassay (2011)[AID] 
Target
Name:
Beta-lactamase
Synonyms:
Beta lactamase
Type:
Enzyme Catalytic Domain
Mol. Mass.:
31513.38
Organism:
Pseudomonas aeruginosa
Description:
gi_114881106
Residue:
286
Sequence:
MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW
  
Inhibitor
Name:
BDBM54828
Synonyms:
3-(methylsulfonyl)-4-oxo-6-phenyl-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile | 3-methylsulfonyl-4-oxidanylidene-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile | 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile | 4-keto-3-mesyl-6-phenyl-6,7-dihydro-5H-isobenzothiophene-1-carbonitrile | MLS000859269 | SMR000459448 | cid_2820199
Type:
Small organic molecule
Emp. Form.:
C16H13NO3S2
Mol. Mass.:
331.409
SMILES:
CS(=O)(=O)c1sc(C#N)c2CC(CC(=O)c12)c1ccccc1
Structure:
Search PDB for entries with ligand similarity: