Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 344.3 BDBM467004

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

Found 3 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)	BDBM467004 (US10800778, Comparator 99) Show SMILES OC(=O)C(F)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O |r| Show InChI InChI=1S/C14H21FN4O5/c15-11(13(21)22)24-19-9-1-2-10(18(7-9)14(19)23)12(20)17-8-3-5-16-6-4-8/h8-11,16H,1-7H2,(H,17,20)(H,21,22)/t9?,10-,11?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Entasis Therapeutics Limited US Patent					Assay Description A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...				US Patent US10800778 (2020) BindingDB Entry DOI: 10.7270/Q2DF6V9G
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM467004 (US10800778, Comparator 99) Show SMILES OC(=O)C(F)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O |r| Show InChI InChI=1S/C14H21FN4O5/c15-11(13(21)22)24-19-9-1-2-10(18(7-9)14(19)23)12(20)17-8-3-5-16-6-4-8/h8-11,16H,1-7H2,(H,17,20)(H,21,22)/t9?,10-,11?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Entasis Therapeutics Limited US Patent					Assay Description A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...				US Patent US10800778 (2020) BindingDB Entry DOI: 10.7270/Q2DF6V9G
					More data for this Ligand-Target Pair
Beta-lactamase (Klebsiella pneumoniae)	BDBM467004 (US10800778, Comparator 99) Show SMILES OC(=O)C(F)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O |r| Show InChI InChI=1S/C14H21FN4O5/c15-11(13(21)22)24-19-9-1-2-10(18(7-9)14(19)23)12(20)17-8-3-5-16-6-4-8/h8-11,16H,1-7H2,(H,17,20)(H,21,22)/t9?,10-,11?/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Entasis Therapeutics Limited US Patent					Assay Description A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...				US Patent US10800778 (2020) BindingDB Entry DOI: 10.7270/Q2DF6V9G
					More data for this Ligand-Target Pair