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3 similar compounds to monomer 50180113

Compile data set for download or QSAR
Wt: 248.3
BDBM50134358
Wt: 234.3
BDBM50134350
Wt: 248.3
BDBM50180100

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50134358,50134350,50180100   
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)
BDBM50134350
PNG
(5-Benzyl-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one ...)
Show SMILES CC1C(=O)SC(C)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C13H14O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
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)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180100
PNG
(3,5-dimethyl-4-hydroxy-5-phenethyl-5H-thiophen-2-o...)
Show SMILES CC1C(=O)SC(C)(CCc2ccccc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-10-12(15)14(2,17-13(10)16)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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)


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)
BDBM50180100
PNG
(3,5-dimethyl-4-hydroxy-5-phenethyl-5H-thiophen-2-o...)
Show SMILES CC1C(=O)SC(C)(CCc2ccccc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-10-12(15)14(2,17-13(10)16)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
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)


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))
BDBM50180100
PNG
(3,5-dimethyl-4-hydroxy-5-phenethyl-5H-thiophen-2-o...)
Show SMILES CC1C(=O)SC(C)(CCc2ccccc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-10-12(15)14(2,17-13(10)16)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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)


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))
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180100
PNG
(3,5-dimethyl-4-hydroxy-5-phenethyl-5H-thiophen-2-o...)
Show SMILES CC1C(=O)SC(C)(CCc2ccccc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-10-12(15)14(2,17-13(10)16)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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)


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)
BDBM50180100
PNG
(3,5-dimethyl-4-hydroxy-5-phenethyl-5H-thiophen-2-o...)
Show SMILES CC1C(=O)SC(C)(CCc2ccccc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-10-12(15)14(2,17-13(10)16)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
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)


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)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
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)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair