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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'SHV-1 beta-lactamase' and Ligand = 'BDBM50021954'   
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
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
1.50E+3n/a 3.40E+3n/an/an/an/a7.4n/a



Case Western Reserve University



Assay Description
Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...


Biochemistry 54: 734-43 (2015)


Article DOI: 10.1021/bi501197t
BindingDB Entry DOI: 10.7270/Q2736PNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
n/an/a 1.71E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli HA208 Class-III SHV-1 type beta-lactamase enzyme


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)