Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 399.3 BDBM178191

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

Found 2 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	koff s-1	kon M-1s-1	pH	Temp °C
Beta-lactamase TEM (Escherichia coli)	BDBM178191 (US9120808, Example 10) Show SMILES CC(=O)OCC=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:11.19,6.6| Show InChI InChI=1S/C21H21NO7/c1-14(24)27-10-6-5-9-16(12-23)20-19(22-17(25)11-18(22)29-20)21(26)28-13-15-7-3-2-4-8-15/h2-8,12,18-19H,9-11,13H2,1H3/b6-5+,20-16-/t18-,19?/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	140	n/a	n/a	n/a	n/a	7.0	37
NABRIVA THERAPEUTICS AG US Patent					Assay Description The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...				US Patent US9120808 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BT5
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM178191 (US9120808, Example 10) Show SMILES CC(=O)OCC=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:11.19,6.6| Show InChI InChI=1S/C21H21NO7/c1-14(24)27-10-6-5-9-16(12-23)20-19(22-17(25)11-18(22)29-20)21(26)28-13-15-7-3-2-4-8-15/h2-8,12,18-19H,9-11,13H2,1H3/b6-5+,20-16-/t18-,19?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	7.0	37
NABRIVA THERAPEUTICS AG US Patent					Assay Description The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...				US Patent US9120808 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BT5
					More data for this Ligand-Target Pair