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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' and Ligand = 'BDBM50053176'   
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


(Enterobacter cloacae)
BDBM50053176
PNG
(CHEMBL124227 | Sodium; 3-(3-hydroxy-propenyl)-3-me...)
Show SMILES C[C@]1(C=CCO)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H13NO6S/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)18(10,16)17/h2-3,7-8,12H,4-5H2,1H3,(H,14,15)/p-1/t7-,8+,10+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.90E+3n/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


(Enterobacter cloacae)
BDBM50053176
PNG
(CHEMBL124227 | Sodium; 3-(3-hydroxy-propenyl)-3-me...)
Show SMILES C[C@]1(C=CCO)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H13NO6S/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)18(10,16)17/h2-3,7-8,12H,4-5H2,1H3,(H,14,15)/p-1/t7-,8+,10+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.60E+3n/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
Beta-lactamase


(Enterobacter cloacae)
BDBM50053176
PNG
(CHEMBL124227 | Sodium; 3-(3-hydroxy-propenyl)-3-me...)
Show SMILES C[C@]1(C=CCO)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H13NO6S/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)18(10,16)17/h2-3,7-8,12H,4-5H2,1H3,(H,14,15)/p-1/t7-,8+,10+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.80E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Escherichia coli AmpC ,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