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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 403.4
BDBM178185

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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 TEM


(Escherichia coli)
BDBM178185
PNG
(US9120808, Example 4)
Show SMILES O=CC(CC=Cc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:12.21,4.3|
Show InChI InChI=1S/C24H21NO5/c26-15-19(13-7-12-17-8-3-1-4-9-17)23-22(25-20(27)14-21(25)30-23)24(28)29-16-18-10-5-2-6-11-18/h1-12,15,21-22H,13-14,16H2/b12-7+,23-19-/t21-,22?/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 89n/an/an/an/a7.037



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BT5
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM178185
PNG
(US9120808, Example 4)
Show SMILES O=CC(CC=Cc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:12.21,4.3|
Show InChI InChI=1S/C24H21NO5/c26-15-19(13-7-12-17-8-3-1-4-9-17)23-22(25-20(27)14-21(25)30-23)24(28)29-16-18-10-5-2-6-11-18/h1-12,15,21-22H,13-14,16H2/b12-7+,23-19-/t21-,22?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.47E+3n/an/an/an/a7.037



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BT5
More data for this
Ligand-Target Pair