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BDBM50180107 3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5H-thiophen-2-one::CHEMBL201261

SMILES: CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O

InChI Key: InChIKey=KAXPGHFHEXJJRZ-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 = 50180107   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180107
PNG
(3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O
Show InChI InChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,12H,8H2,1-5H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180107
PNG
(3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O
Show InChI InChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,12H,8H2,1-5H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180107
PNG
(3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O
Show InChI InChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,12H,8H2,1-5H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180107
PNG
(3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O
Show InChI InChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,12H,8H2,1-5H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180107
PNG
(3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O
Show InChI InChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,12H,8H2,1-5H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair