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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' and Ligand = 'BDBM50053183'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase


(Bacillus licheniformis)
BDBM50053183
PNG
(CHEMBL123481 | Trifluoro-methanesulfonate1-[(E)-3-...)
Show SMILES C[C@]1(\C=C\C[n+]2ccccc2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C15H16N2O5S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22/h2-8,12-13H,9-10H2,1H3/p+1/b6-5+/t12-,13+,15+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Bacillus licheniformis 749/C ,class A of Beta-lactamase


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Beta-lactamase


(Citrobacter freundii)
BDBM50053183
PNG
(CHEMBL123481 | Trifluoro-methanesulfonate1-[(E)-3-...)
Show SMILES C[C@]1(\C=C\C[n+]2ccccc2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C15H16N2O5S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22/h2-8,12-13H,9-10H2,1H3/p+1/b6-5+/t12-,13+,15+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50053183
PNG
(CHEMBL123481 | Trifluoro-methanesulfonate1-[(E)-3-...)
Show SMILES C[C@]1(\C=C\C[n+]2ccccc2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C15H16N2O5S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22/h2-8,12-13H,9-10H2,1H3/p+1/b6-5+/t12-,13+,15+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.50E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Pseudomonas aeruginosa 18SH ,class C of Beta-lactamase


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair