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BDBM50033690 CHEMBL416327::Sodium; (R)-3-acetoxymethyl-7-(3,3-dimethyl-but-1-enylidene)-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES: CC(=O)OCC1=C(N2[C@@H](C(=C=CC(C)(C)C)C2=O)S(=O)(=O)C1)C([O-])=O

InChI Key: InChIKey=HFICAXNAWUOCGS-XJQCMFKWSA-M

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50033690   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50033690
PNG
(CHEMBL416327 | Sodium; (R)-3-acetoxymethyl-7-(3,3-...)
Show SMILES CC(=O)OCC1=C(N2[C@@H](C(=C=CC(C)(C)C)C2=O)S(=O)(=O)C1)C([O-])=O |wU:8.7,t:5,(16.92,-5.61,;15.59,-6.38,;15.59,-7.93,;14.24,-5.62,;12.91,-6.4,;11.56,-5.63,;10.23,-6.4,;8.9,-5.63,;8.9,-4.09,;7.36,-4.09,;6.28,-3.01,;5.19,-1.92,;3.69,-2.32,;3.3,-.82,;4.09,-3.81,;2.2,-2.71,;7.36,-5.63,;6.28,-6.7,;10.23,-3.32,;9.22,-2.13,;11.56,-2.55,;11.56,-4.09,;10.23,-7.94,;11.56,-8.71,;8.9,-8.71,)|
Show InChI InChI=1S/C16H19NO7S/c1-9(18)24-7-10-8-25(22,23)14-11(5-6-16(2,3)4)13(19)17(14)12(10)15(20)21/h6,14H,7-8H2,1-4H3,(H,20,21)/p-1/t5?,14-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
The concentration of compound to inhibit Beta-lactamase was measured on E. coli WC3310


J Med Chem 38: 1022-34 (1995)


BindingDB Entry DOI: 10.7270/Q29S1Q29
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50033690
PNG
(CHEMBL416327 | Sodium; (R)-3-acetoxymethyl-7-(3,3-...)
Show SMILES CC(=O)OCC1=C(N2[C@@H](C(=C=CC(C)(C)C)C2=O)S(=O)(=O)C1)C([O-])=O |wU:8.7,t:5,(16.92,-5.61,;15.59,-6.38,;15.59,-7.93,;14.24,-5.62,;12.91,-6.4,;11.56,-5.63,;10.23,-6.4,;8.9,-5.63,;8.9,-4.09,;7.36,-4.09,;6.28,-3.01,;5.19,-1.92,;3.69,-2.32,;3.3,-.82,;4.09,-3.81,;2.2,-2.71,;7.36,-5.63,;6.28,-6.7,;10.23,-3.32,;9.22,-2.13,;11.56,-2.55,;11.56,-4.09,;10.23,-7.94,;11.56,-8.71,;8.9,-8.71,)|
Show InChI InChI=1S/C16H19NO7S/c1-9(18)24-7-10-8-25(22,23)14-11(5-6-16(2,3)4)13(19)17(14)12(10)15(20)21/h6,14H,7-8H2,1-4H3,(H,20,21)/p-1/t5?,14-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 260n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
The concentration of compound to inhibit Beta-lactamase was measured on E. cloacae SC 12368


J Med Chem 38: 1022-34 (1995)


BindingDB Entry DOI: 10.7270/Q29S1Q29
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50033690
PNG
(CHEMBL416327 | Sodium; (R)-3-acetoxymethyl-7-(3,3-...)
Show SMILES CC(=O)OCC1=C(N2[C@@H](C(=C=CC(C)(C)C)C2=O)S(=O)(=O)C1)C([O-])=O |wU:8.7,t:5,(16.92,-5.61,;15.59,-6.38,;15.59,-7.93,;14.24,-5.62,;12.91,-6.4,;11.56,-5.63,;10.23,-6.4,;8.9,-5.63,;8.9,-4.09,;7.36,-4.09,;6.28,-3.01,;5.19,-1.92,;3.69,-2.32,;3.3,-.82,;4.09,-3.81,;2.2,-2.71,;7.36,-5.63,;6.28,-6.7,;10.23,-3.32,;9.22,-2.13,;11.56,-2.55,;11.56,-4.09,;10.23,-7.94,;11.56,-8.71,;8.9,-8.71,)|
Show InChI InChI=1S/C16H19NO7S/c1-9(18)24-7-10-8-25(22,23)14-11(5-6-16(2,3)4)13(19)17(14)12(10)15(20)21/h6,14H,7-8H2,1-4H3,(H,20,21)/p-1/t5?,14-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 130n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae P99


J Med Chem 38: 1022-34 (1995)


BindingDB Entry DOI: 10.7270/Q29S1Q29
More data for this
Ligand-Target Pair