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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 250.2
BDBM50112047

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


(Enterobacter cloacae)
BDBM50112047
PNG
(CHEMBL176949 | Sodium; (R)-2-eth-(E)-ylidene-1-oxo...)
Show SMILES C\C=C1/[C@H]2C3CSCCC3=C(N2C1=O)C([O-])=O |c:10|
Show InChI InChI=1S/C12H13NO3S/c1-2-6-9-8-5-17-4-3-7(8)10(12(15)16)13(9)11(6)14/h2,8-9H,3-5H2,1H3,(H,15,16)/p-1/b6-2+/t8?,9-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Lek d.d.

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity towards Class C beta-lactamase from Enterobacter cloacae 908R at 0.8 umol concentration


Bioorg Med Chem Lett 12: 971-5 (2002)


BindingDB Entry DOI: 10.7270/Q2NC61S9
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50112047
PNG
(CHEMBL176949 | Sodium; (R)-2-eth-(E)-ylidene-1-oxo...)
Show SMILES C\C=C1/[C@H]2C3CSCCC3=C(N2C1=O)C([O-])=O |c:10|
Show InChI InChI=1S/C12H13NO3S/c1-2-6-9-8-5-17-4-3-7(8)10(12(15)16)13(9)11(6)14/h2,8-9H,3-5H2,1H3,(H,15,16)/p-1/b6-2+/t8?,9-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



Lek d.d.

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity towards Class A TEM-1 beta-lactamase from Escherichia coli at 0.3 umol


Bioorg Med Chem Lett 12: 971-5 (2002)


BindingDB Entry DOI: 10.7270/Q2NC61S9
More data for this
Ligand-Target Pair