BindingDB PrimarySearch

BDBM26139 1-benzothiophen-2-ylboranediol::1-benzothiophen-2-ylboronic acid, 18::CHEMBL34964::Phenylboronic acid, 11

SMILES: OB(O)c1cc2ccccc2s1

InChI Key: InChIKey=YNCYPMUJDDXIRH-UHFFFAOYSA-N

Data: 3 KI 12 IC50

PDB links: 7 PDB IDs match this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 26139
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Inhibitory activity against E. coli AmpC beta-lactamase.				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase (TEM-1) (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli beta-lactamase				J Med Chem 50: 5644-54 (2007) Article DOI: 10.1021/jm070643q BindingDB Entry DOI: 10.7270/Q21N80W5
					More data for this Ligand-Target Pair
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli				J Med Chem 45: 3222-34 (2002) BindingDB Entry DOI: 10.7270/Q2CN737M
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	529	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Dortmund					Assay Description The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...				Chembiochem 14: 115-22 (2013) Article DOI: 10.1002/cbic.201200571 BindingDB Entry DOI: 10.7270/Q2NS0SG7
Technical University of Dortmund					More data for this Ligand-Target Pair
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Compound was tested for its specificity against AmpC beta-lactamase				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-chymotrypsin (Bos taurus (bovine))	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Compound was tested for its specificity against alpha-chymotrypsin				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Compound was tested for its specificity against beta-trypsin				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against beta-lactamase				J Med Chem 45: 1712-22 (2002) BindingDB Entry DOI: 10.7270/Q20C4WHD
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentration of buffer				J Med Chem 45: 1712-22 (2002) BindingDB Entry DOI: 10.7270/Q20C4WHD
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentration of buffer				J Med Chem 45: 1712-22 (2002) BindingDB Entry DOI: 10.7270/Q20C4WHD
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentration of buffer				J Med Chem 45: 1712-22 (2002) BindingDB Entry DOI: 10.7270/Q20C4WHD
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-protein thioesterase 1 (Homo sapiens (Human))	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Dortmund					Assay Description The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...				Chembiochem 14: 115-22 (2013) Article DOI: 10.1002/cbic.201200571 BindingDB Entry DOI: 10.7270/Q2NS0SG7
Technical University of Dortmund					More data for this Ligand-Target Pair
Beta-lactamase AmpC (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against Amp C beta-Lactamase				J Med Chem 46: 4265-72 (2003) Article DOI: 10.1021/jm030266r BindingDB Entry DOI: 10.7270/Q29C6Z59
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Fatty-acid amide hydrolase 1 (aa 30-579) (Rattus norvegicus (rat))	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	7.4	37
University of Oxford					Assay Description [3H]Ethanolamine produced from [3H]AEA hydrolysis was used to calculate FAAH activity and was measured by scintillation counting of the aqueous phase...				J Med Chem 51: 7057-60 (2008) Article DOI: 10.1021/jm801051t BindingDB Entry DOI: 10.7270/Q25D8Q58
University of Oxford					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM26139 (1-benzothiophen-2-ylboranediol \| 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford					Assay Description The endpoint enzymatic assay was developed to quantify human recombinant MGL activity with 2-AG. The formation of arachidonic acid and depletion of ...				J Med Chem 51: 7057-60 (2008) Article DOI: 10.1021/jm801051t BindingDB Entry DOI: 10.7270/Q25D8Q58
University of Oxford					More data for this Ligand-Target Pair