Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 463.5 BDBM50099194

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)	BDBM50099194 ((2S,5R,6R)-6-{1-[2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)C2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C20H25N5O6S/c1-20(2)16(19(28)29)25-17(27)15(18(25)32(20,30)31)8-13-10-24(23-22-13)9-12(21)7-11-3-5-14(26)6-4-11/h3-6,10,12,15-16,18,26H,7-9,21H2,1-2H3,(H,28,29)/t12?,15-,16+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.60E+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)	BDBM50099194 ((2S,5R,6R)-6-{1-[2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)C2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C20H25N5O6S/c1-20(2)16(19(28)29)25-17(27)15(18(25)32(20,30)31)8-13-10-24(23-22-13)9-12(21)7-11-3-5-14(26)6-4-11/h3-6,10,12,15-16,18,26H,7-9,21H2,1-2H3,(H,28,29)/t12?,15-,16+,18-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+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 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)	BDBM50099194 ((2S,5R,6R)-6-{1-[2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)C2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C20H25N5O6S/c1-20(2)16(19(28)29)25-17(27)15(18(25)32(20,30)31)8-13-10-24(23-22-13)9-12(21)7-11-3-5-14(26)6-4-11/h3-6,10,12,15-16,18,26H,7-9,21H2,1-2H3,(H,28,29)/t12?,15-,16+,18-/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	2.40E+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