BDBM50180121 3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophen-2-one::CHEMBL201227

SMILES: CCCCC(CC)CC1(C)SC(=O)C(C)C1=O

InChI Key: InChIKey=BJJKQCIHXLBKOW-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50180121   

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
Beta-ketoacyl-ACP synthase III (FabH) (Escherichia coli)	BDBM50180121 (3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophe...) Show SMILES CCCCC(CC)CC1(C)SC(=O)C(C)C1=O Show InChI InChI=1S/C14H24O2S/c1-5-7-8-11(6-2)9-14(4)12(15)10(3)13(16)17-14/h10-11H,5-9H2,1-4H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Allergy and Infectious Diseases Curated by ChEMBL					Assay Description Inhibitory activity against FabH from Escherichia coli ANSI				J Med Chem 49: 159-71 (2006) Article DOI: 10.1021/jm050825p BindingDB Entry DOI: 10.7270/Q2NG4RDB
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 1 (Escherichia coli (strain K12))	BDBM50180121 (3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophe...) Show SMILES CCCCC(CC)CC1(C)SC(=O)C(C)C1=O Show InChI InChI=1S/C14H24O2S/c1-5-7-8-11(6-2)9-14(4)12(15)10(3)13(16)17-14/h10-11H,5-9H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Allergy and Infectious Diseases Curated by ChEMBL					Assay Description Inhibitory activity against FabB from Escherichia coli ANSI				J Med Chem 49: 159-71 (2006) Article DOI: 10.1021/jm050825p BindingDB Entry DOI: 10.7270/Q2NG4RDB
					More data for this Ligand-Target Pair				3D Structure (docked)
3-oxoacyl-[acyl-carrier-protein] synthase 2 (Mycobacterium tuberculosis)	BDBM50180121 (3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophe...) Show SMILES CCCCC(CC)CC1(C)SC(=O)C(C)C1=O Show InChI InChI=1S/C14H24O2S/c1-5-7-8-11(6-2)9-14(4)12(15)10(3)13(16)17-14/h10-11H,5-9H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Allergy and Infectious Diseases Curated by ChEMBL					Assay Description Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv				J Med Chem 49: 159-71 (2006) Article DOI: 10.1021/jm050825p BindingDB Entry DOI: 10.7270/Q2NG4RDB
					More data for this Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH) (Mycobacterium tuberculosis)	BDBM50180121 (3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophe...) Show SMILES CCCCC(CC)CC1(C)SC(=O)C(C)C1=O Show InChI InChI=1S/C14H24O2S/c1-5-7-8-11(6-2)9-14(4)12(15)10(3)13(16)17-14/h10-11H,5-9H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Allergy and Infectious Diseases Curated by ChEMBL					Assay Description Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv				J Med Chem 49: 159-71 (2006) Article DOI: 10.1021/jm050825p BindingDB Entry DOI: 10.7270/Q2NG4RDB
					More data for this Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH) (Mycobacterium tuberculosis)	BDBM50180121 (3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophe...) Show SMILES CCCCC(CC)CC1(C)SC(=O)C(C)C1=O Show InChI InChI=1S/C14H24O2S/c1-5-7-8-11(6-2)9-14(4)12(15)10(3)13(16)17-14/h10-11H,5-9H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Allergy and Infectious Diseases Curated by ChEMBL					Assay Description Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv				J Med Chem 49: 159-71 (2006) Article DOI: 10.1021/jm050825p BindingDB Entry DOI: 10.7270/Q2NG4RDB
					More data for this Ligand-Target Pair