Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 355.2 BDBM466995

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)	BDBM466995 ((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2,2,...) Show SMILES CC1=C[C@@H]2CN([C@@H]1CNC(=O)C(F)(F)F)C(=O)N2O[C@@H](F)C(O)=O |r,t:1| Show InChI InChI=1S/C12H13F4N3O5/c1-5-2-6-4-18(7(5)3-17-10(22)12(14,15)16)11(23)19(6)24-8(13)9(20)21/h2,6-8H,3-4H2,1H3,(H,17,22)(H,20,21)/t6?,7-,8-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20E+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)	BDBM466995 ((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2,2,...) Show SMILES CC1=C[C@@H]2CN([C@@H]1CNC(=O)C(F)(F)F)C(=O)N2O[C@@H](F)C(O)=O |r,t:1| Show InChI InChI=1S/C12H13F4N3O5/c1-5-2-6-4-18(7(5)3-17-10(22)12(14,15)16)11(23)19(6)24-8(13)9(20)21/h2,6-8H,3-4H2,1H3,(H,17,22)(H,20,21)/t6?,7-,8-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.70E+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 (Escherichia coli)	BDBM466995 ((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2,2,...) Show SMILES CC1=C[C@@H]2CN([C@@H]1CNC(=O)C(F)(F)F)C(=O)N2O[C@@H](F)C(O)=O |r,t:1| Show InChI InChI=1S/C12H13F4N3O5/c1-5-2-6-4-18(7(5)3-17-10(22)12(14,15)16)11(23)19(6)24-8(13)9(20)21/h2,6-8H,3-4H2,1H3,(H,17,22)(H,20,21)/t6?,7-,8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+5	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