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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' and Ligand = 'BDBM50067067'   
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)
BDBM50067067
PNG
(6-Benzyloxycarbonylmethoxy-7-oxo-2,6-diaza-bicyclo...)
Show SMILES CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H24N2O6/c1-19(2,3)27-18(24)20-10-9-14-16(20)17(23)21(14)26-12-15(22)25-11-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C)


J Med Chem 41: 3972-5 (1998)


Article DOI: 10.1021/jm9800245
BindingDB Entry DOI: 10.7270/Q2571CPG
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50067067
PNG
(6-Benzyloxycarbonylmethoxy-7-oxo-2,6-diaza-bicyclo...)
Show SMILES CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H24N2O6/c1-19(2,3)27-18(24)20-10-9-14-16(20)17(23)21(14)26-12-15(22)25-11-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.85E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C)


J Med Chem 41: 3972-5 (1998)


Article DOI: 10.1021/jm9800245
BindingDB Entry DOI: 10.7270/Q2571CPG
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50067067
PNG
(6-Benzyloxycarbonylmethoxy-7-oxo-2,6-diaza-bicyclo...)
Show SMILES CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H24N2O6/c1-19(2,3)27-18(24)20-10-9-14-16(20)17(23)21(14)26-12-15(22)25-11-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition beta-lactamase of Escherichia coli TEM-3 (class C)


J Med Chem 41: 3972-5 (1998)


Article DOI: 10.1021/jm9800245
BindingDB Entry DOI: 10.7270/Q2571CPG
More data for this
Ligand-Target Pair