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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' and Ligand = 'BDBM50114514'   
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)
BDBM50114514
PNG
(CHEMBL44932 | Sodium; (R)-3-[(E)-2-(2-guanidino-et...)
Show SMILES NC(=N)NCCNC(=O)C=CC1=C(N2[C@@H](C(=Cc3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O |w:9.8,16.16,t:11|
Show InChI InChI=1S/C19H20N6O6S/c20-19(21)24-8-7-23-14(26)5-4-11-10-32(30,31)17-13(9-12-3-1-2-6-22-12)16(27)25(17)15(11)18(28)29/h1-6,9,17H,7-8,10H2,(H,23,26)(H,28,29)(H4,20,21,24)/p-1/t17-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 5.5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50114514
PNG
(CHEMBL44932 | Sodium; (R)-3-[(E)-2-(2-guanidino-et...)
Show SMILES NC(=N)NCCNC(=O)C=CC1=C(N2[C@@H](C(=Cc3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O |w:9.8,16.16,t:11|
Show InChI InChI=1S/C19H20N6O6S/c20-19(21)24-8-7-23-14(26)5-4-11-10-32(30,31)17-13(9-12-3-1-2-6-22-12)16(27)25(17)15(11)18(28)29/h1-6,9,17H,7-8,10H2,(H,23,26)(H,28,29)(H4,20,21,24)/p-1/t17-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 8.30n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair