BDBM50335803 3-hydroxy-2-methyl-4H-pyran-4-thione::CHEMBL1650615::Thiomaltol

SMILES: Cc1occc(=S)c1O

InChI Key: InChIKey=GKLSXUGPECNEMX-UHFFFAOYSA-N

Data: 1 KI  8 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50335803   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Progress curves for slow-binding inhibition analysis were obtained by adding nitrocefin (final concentration 36 μM) to a solution containing enz...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.90E+5	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Bla2, in 50 mM MOPS and 30% (v/v) glycerol, was assayed for substrate activity by adding enzyme at a final concentration of 0.13 μg/mL to soluti...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.35E+5	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Bla2, in 50 mM MOPS and 30% (v/v) glycerol, was assayed for substrate activity by adding enzyme at a final concentration of 0.13 μg/mL to soluti...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.04E+5	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Bla2, in 50 mM MOPS and 30% (v/v) glycerol, was assayed for substrate activity by adding enzyme at a final concentration of 0.13 μg/mL to soluti...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant 5-lipoxygenase after 10 mins by fluorescence assay				J Med Chem 54: 591-602 (2011) Article DOI: 10.1021/jm101266s BindingDB Entry DOI: 10.7270/Q2154HBV
					More data for this Ligand-Target Pair
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.59E+5	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Bla2, in 50 mM MOPS and 30% (v/v) glycerol, was assayed for substrate activity by adding enzyme at a final concentration of 0.13 μg/mL to soluti...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase after 10 mins				J Med Chem 54: 591-602 (2011) Article DOI: 10.1021/jm101266s BindingDB Entry DOI: 10.7270/Q2154HBV
					More data for this Ligand-Target Pair
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.67E+5	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Bla2, in 50 mM MOPS and 30% (v/v) glycerol, was assayed for substrate activity by adding enzyme at a final concentration of 0.13 μg/mL to soluti...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair
β-lactamase (Bla2) (Bacillus anthracis)	BDBM50335803 (3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...) Show SMILES Cc1occc(=S)c1O Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	7.0	n/a
Baylor University					Assay Description Bla2, in 50 mM MOPS and 30% (v/v) glycerol, was assayed for substrate activity by adding enzyme at a final concentration of 0.13 μg/mL to soluti...				J Enzyme Inhib Med Chem 28: 137-42 (2013) Article DOI: 10.3109/14756366.2011.640632 BindingDB Entry DOI: 10.7270/Q26T0KHH
					More data for this Ligand-Target Pair