Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 397.4 BDBM50099185

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 (Escherichia coli)	BDBM50099185 ((2S,5R,6R)-3,3-Dimethyl-4,4,7-trioxo-6-(1-pyrrolid...) Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC4CCCN4)nn3)C2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C16H23N5O5S/c1-16(2)12(15(23)24)21-13(22)11(14(21)27(16,25)26)6-10-8-20(19-18-10)7-9-4-3-5-17-9/h8-9,11-12,14,17H,3-7H2,1-2H3,(H,23,24)/t9?,11-,12+,14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro inhibitory concentration against AmpC enzyme				Bioorg Med Chem Lett 11: 997-1000 (2001) BindingDB Entry DOI: 10.7270/Q2W958G8
					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50099185 ((2S,5R,6R)-3,3-Dimethyl-4,4,7-trioxo-6-(1-pyrrolid...) Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC4CCCN4)nn3)C2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C16H23N5O5S/c1-16(2)12(15(23)24)21-13(22)11(14(21)27(16,25)26)6-10-8-20(19-18-10)7-9-4-3-5-17-9/h8-9,11-12,14,17H,3-7H2,1-2H3,(H,23,24)/t9?,11-,12+,14-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro inhibitory concentration against TEM-1 enzyme				Bioorg Med Chem Lett 11: 997-1000 (2001) BindingDB Entry DOI: 10.7270/Q2W958G8
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Bacteroides fragilis)	BDBM50099185 ((2S,5R,6R)-3,3-Dimethyl-4,4,7-trioxo-6-(1-pyrrolid...) Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC4CCCN4)nn3)C2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C16H23N5O5S/c1-16(2)12(15(23)24)21-13(22)11(14(21)27(16,25)26)6-10-8-20(19-18-10)7-9-4-3-5-17-9/h8-9,11-12,14,17H,3-7H2,1-2H3,(H,23,24)/t9?,11-,12+,14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description In vitro inhibitory concentration against CCRA enzyme				Bioorg Med Chem Lett 11: 997-1000 (2001) BindingDB Entry DOI: 10.7270/Q2W958G8
					More data for this Ligand-Target Pair