Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 304.3 BDBM50191385

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

Found 4 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)	BDBM50191385 ((5R,6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c]-[1,4]oxa...) Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2COCCn2n1 |t:3| Show InChI InChI=1S/C13H11N3O4S/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Escherichia coli TEM1				J Med Chem 49: 4623-37 (2006) Article DOI: 10.1021/jm060021p BindingDB Entry DOI: 10.7270/Q2TX3F1B
					More data for this Ligand-Target Pair
Beta-lactamase (Enterobacter cloacae)	BDBM50191385 ((5R,6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c]-[1,4]oxa...) Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2COCCn2n1 |t:3| Show InChI InChI=1S/C13H11N3O4S/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Enterobacter cloacae AmpC				J Med Chem 49: 4623-37 (2006) Article DOI: 10.1021/jm060021p BindingDB Entry DOI: 10.7270/Q2TX3F1B
					More data for this Ligand-Target Pair
Imipenem-hydrolyzing beta-lactamase (Enterobacter cloacae)	BDBM50191385 ((5R,6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c]-[1,4]oxa...) Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2COCCn2n1 |t:3| Show InChI InChI=1S/C13H11N3O4S/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Enterobacter cloacae Imi1				J Med Chem 49: 4623-37 (2006) Article DOI: 10.1021/jm060021p BindingDB Entry DOI: 10.7270/Q2TX3F1B
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Bacteroides fragilis)	BDBM50191385 ((5R,6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c]-[1,4]oxa...) Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2COCCn2n1 |t:3| Show InChI InChI=1S/C13H11N3O4S/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Bacteroides fragilis CcrA				J Med Chem 49: 4623-37 (2006) Article DOI: 10.1021/jm060021p BindingDB Entry DOI: 10.7270/Q2TX3F1B
					More data for this Ligand-Target Pair