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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-lactamase type II' and Ligand = 'BDBM50099191'   
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 type II


(Bacteroides fragilis)
BDBM50099191
PNG
((2S,5S)-6-((E)-3-Cyano-allyl)-3,3-dimethyl-4,4,7-t...)
Show SMILES CC1(C)[C@@H](N2[C@H](C(C\C=C\C#N)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C12H14N2O5S/c1-12(2)8(11(16)17)14-9(15)7(5-3-4-6-13)10(14)20(12,18)19/h3-4,7-8,10H,5H2,1-2H3,(H,16,17)/b4-3+/t7?,8-,10-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against CCRA enzyme


Bioorg Med Chem Lett 11: 997-1000 (2001)


Article DOI: 10.1016/s0960-894x(01)00148-2
BindingDB Entry DOI: 10.7270/Q2W958G8
More data for this
Ligand-Target Pair