SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 265.2
BDBM50339145

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Carbapenem-hydrolyzing beta-lactamase KPC ()	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qpex Biopharma, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli KPC-2 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition and measured e...				J Med Chem 63: 7491-7507 (2020) Article DOI: 10.1021/acs.jmedchem.9b01976 BindingDB Entry DOI: 10.7270/Q2377D7Q
Qpex Biopharma, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
OXA23 carbapenemase (Acinetobacter baumannii)	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qpex Biopharma, Inc. Curated by ChEMBL					Assay Description Inhibition of Acinetobacter baumannii OXA-23 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 ...				J Med Chem 63: 7491-7507 (2020) Article DOI: 10.1021/acs.jmedchem.9b01976 BindingDB Entry DOI: 10.7270/Q2377D7Q
Qpex Biopharma, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase (Enterobacter cloacae)	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novexel SA Curated by ChEMBL					Assay Description Inhibition of Enterobacter cloacae beta-lactamase P99 after 5 seconds incubation with nitrocefin substrate by spectrophotometry				Antimicrob Agents Chemother 54: 5132-8 (2010) Article DOI: 10.1128/AAC.00568-10 BindingDB Entry DOI: 10.7270/Q2CJ8DSV
Novexel SA Curated by ChEMBL					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qpex Biopharma, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli VIM-1 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every...				J Med Chem 63: 7491-7507 (2020) Article DOI: 10.1021/acs.jmedchem.9b01976 BindingDB Entry DOI: 10.7270/Q2377D7Q
Qpex Biopharma, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127956 BindingDB Entry DOI: 10.7270/Q2B85CX1
TBA					More data for this Ligand-Target Pair
Beta-lactamase (Enterobacter cloacae)	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Novexel SA Curated by ChEMBL					Assay Description Inhibition of Enterobacter cloacae beta-lactamase P99 assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation				Antimicrob Agents Chemother 54: 5132-8 (2010) Article DOI: 10.1128/AAC.00568-10 BindingDB Entry DOI: 10.7270/Q2CJ8DSV
Novexel SA Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase (Pseudomonas aeruginosa (PAO1))	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	128	n/a	n/a	n/a	n/a	n/a	n/a
Novexel SA Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa beta-lactamase AmpC assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation				Antimicrob Agents Chemother 54: 5132-8 (2010) Article DOI: 10.1128/AAC.00568-10 BindingDB Entry DOI: 10.7270/Q2CJ8DSV
Novexel SA Curated by ChEMBL					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Bacillus cereus)	BDBM50339145 (CHEMBL1689063 \| trans-7-oxo-6-(sulfooxy)-1,6-diaza...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars		n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair