Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 230.2 BDBM50076676

Wt: 231.2 BDBM50140671

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

Found 7 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
Oxa40 (Acinetobacter baumannii)	BDBM50140671 ((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
York University					Assay Description Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.				J Biol Chem 286: 37292-303 (2011) Article DOI: 10.1074/jbc.M111.280115 BindingDB Entry DOI: 10.7270/Q2QV3K38
					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50076676 (CHEMBL177463 | Sodium; (2S,5R,6S)-6-hydroxymethyl-...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C([O-])=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/p-1/t4-,5-,7+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase				Bioorg Med Chem Lett 9: 991-6 (1999) BindingDB Entry DOI: 10.7270/Q2TB163Q
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50140671 ((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.62E+4	n/a	n/a	n/a	n/a	n/a	n/a
Southern Methodist University Curated by ChEMBL					Assay Description Beta-Lactamase inhibitory activity against representativeclass C (P99) serine enzyme				Bioorg Med Chem Lett 14: 1299-304 (2004) Article DOI: 10.1016/j.bmcl.2003.12.037 BindingDB Entry DOI: 10.7270/Q22Z14ZG
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Bacillus cereus)	BDBM50140671 ((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Southern Methodist University Curated by ChEMBL					Assay Description Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme				Bioorg Med Chem Lett 14: 1299-304 (2004) Article DOI: 10.1016/j.bmcl.2003.12.037 BindingDB Entry DOI: 10.7270/Q22Z14ZG
					More data for this Ligand-Target Pair
Metallo-beta-lactamase L1 type 3 (Stenotrophomonas maltophilia)	BDBM50140671 ((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Southern Methodist University Curated by ChEMBL					Assay Description Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme				Bioorg Med Chem Lett 14: 1299-304 (2004) Article DOI: 10.1016/j.bmcl.2003.12.037 BindingDB Entry DOI: 10.7270/Q22Z14ZG
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50076676 (CHEMBL177463 | Sodium; (2S,5R,6S)-6-hydroxymethyl-...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C([O-])=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/p-1/t4-,5-,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Curated by ChEMBL					Assay Description Inhibitory activity of the compound against AmpC (class C) beta-lactamase				Bioorg Med Chem Lett 9: 991-6 (1999) BindingDB Entry DOI: 10.7270/Q2TB163Q
					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50140671 ((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...) Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.75E+5	n/a	n/a	n/a	n/a	n/a	n/a
Southern Methodist University Curated by ChEMBL					Assay Description Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme				Bioorg Med Chem Lett 14: 1299-304 (2004) Article DOI: 10.1016/j.bmcl.2003.12.037 BindingDB Entry DOI: 10.7270/Q22Z14ZG
					More data for this Ligand-Target Pair