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23 similar compounds to monomer 50180129

Compile data set for download or QSAR
Wt: 284.4
BDBM50173503
Wt: 256.4
BDBM50173517
Wt: 214.3
BDBM50180123
Wt: 340.5
BDBM50180127
Wt: 312.5
BDBM50180122
Wt: 326.5
BDBM50180130
Wt: 212.3
BDBM50180133
Wt: 226.3
BDBM50180134
Wt: 200.2
BDBM50180136
Wt: 254.3
BDBM50180137
Wt: 212.3
BDBM50180140
Wt: 312.5
BDBM50180141
Wt: 242.3
BDBM50180103
Wt: 298.4
BDBM50180104
Wt: 198.2
BDBM50180109
Displayed 1 to 15 (of 23 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 50 hits for monomerid = 50173503,50173517,50180123,50180127,50180122,50180130,50180133,50180134,50180136,50180137,50180140,50180141,50180103,50180104,50180109   
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
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180103
PNG
(3,5-dimethyl-5-heptyl-4-hydroxy-5H-thiophen-2-one ...)
Show SMILES CCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-4-5-6-7-8-9-13(3)11(14)10(2)12(15)16-13/h10H,4-9H2,1-3H3
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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)
BDBM50180130
PNG
(3,5-dimethyl-4-hydroxy-5-tridecyl-5H-thiophen-2-on...)
Show SMILES CCCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C19H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(3)17(20)16(2)18(21)22-19/h16H,4-15H2,1-3H3
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n/an/a 1.00E+5n/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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180109
PNG
(5-(but-3-enyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCC=C)C1=O
Show InChI InChI=1S/C10H14O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4,7H,1,5-6H2,2-3H3
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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180109
PNG
(5-(but-3-enyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCC=C)C1=O
Show InChI InChI=1S/C10H14O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4,7H,1,5-6H2,2-3H3
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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)
BDBM50173503
PNG
(3,5-dimethyl-5-decyl-4-hydroxy-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h13H,4-12H2,1-3H3
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n/an/a>1.00E+5n/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)
BDBM50180109
PNG
(5-(but-3-enyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCC=C)C1=O
Show InChI InChI=1S/C10H14O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4,7H,1,5-6H2,2-3H3
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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))
BDBM50180122
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylundecyl)-5H-thio...)
Show SMILES CCCCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-5-6-7-8-9-10-11-12-13-14(2)18(4)16(19)15(3)17(20)21-18/h14-15H,5-13H2,1-4H3
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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
3D
3D Structure (docked)
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180123
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbutyl)-5H-thioph...)
Show SMILES CC(C)CCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3
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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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180127
PNG
(3,5-dimethyl-4-hydroxy-5-tetradecyl-5H-thiophen-2-...)
Show SMILES CCCCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C20H36O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(3)18(21)17(2)19(22)23-20/h17H,4-16H2,1-3H3
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n/an/a>1.00E+5n/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
3D
3D Structure (docked)
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180130
PNG
(3,5-dimethyl-4-hydroxy-5-tridecyl-5H-thiophen-2-on...)
Show SMILES CCCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C19H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(3)17(20)16(2)18(21)22-19/h16H,4-15H2,1-3H3
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n/an/a>1.00E+5n/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
3D
3D Structure (docked)
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180123
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbutyl)-5H-thioph...)
Show SMILES CC(C)CCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3
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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)
BDBM50180103
PNG
(3,5-dimethyl-5-heptyl-4-hydroxy-5H-thiophen-2-one ...)
Show SMILES CCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-4-5-6-7-8-9-13(3)11(14)10(2)12(15)16-13/h10H,4-9H2,1-3H3
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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180130
PNG
(3,5-dimethyl-4-hydroxy-5-tridecyl-5H-thiophen-2-on...)
Show SMILES CCCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C19H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(3)17(20)16(2)18(21)22-19/h16H,4-15H2,1-3H3
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n/an/a 8.00E+4n/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)
BDBM50180133
PNG
(5-cyclobutylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCC2)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h7-8H,3-6H2,1-2H3
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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)
BDBM50180122
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylundecyl)-5H-thio...)
Show SMILES CCCCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-5-6-7-8-9-10-11-12-13-14(2)18(4)16(19)15(3)17(20)21-18/h14-15H,5-13H2,1-4H3
PDB
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n/an/a 1.00E+5n/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)
BDBM50180134
PNG
(3,5-dimethyl-5-(hex-5-enyl)-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCCCC=C)C1=O
Show InChI InChI=1S/C12H18O2S/c1-4-5-6-7-8-12(3)10(13)9(2)11(14)15-12/h4,9H,1,5-8H2,2-3H3
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n/an/a>1.00E+5n/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 2


(Mycobacterium tuberculosis)
BDBM50180104
PNG
(3,5-dimethyl-4-hydroxy-5-undecyl-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C17H30O2S/c1-4-5-6-7-8-9-10-11-12-13-17(3)15(18)14(2)16(19)20-17/h14H,4-13H2,1-3H3
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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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180103
PNG
(3,5-dimethyl-5-heptyl-4-hydroxy-5H-thiophen-2-one ...)
Show SMILES CCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-4-5-6-7-8-9-13(3)11(14)10(2)12(15)16-13/h10H,4-9H2,1-3H3
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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
3D
3D Structure (docked)
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180127
PNG
(3,5-dimethyl-4-hydroxy-5-tetradecyl-5H-thiophen-2-...)
Show SMILES CCCCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C20H36O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(3)18(21)17(2)19(22)23-20/h17H,4-16H2,1-3H3
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n/an/a 8.00E+4n/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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180109
PNG
(5-(but-3-enyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCC=C)C1=O
Show InChI InChI=1S/C10H14O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4,7H,1,5-6H2,2-3H3
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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)
BDBM50180136
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylpropyl)-5H-thiop...)
Show SMILES CCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C10H16O2S/c1-5-6(2)10(4)8(11)7(3)9(12)13-10/h6-7H,5H2,1-4H3
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n/an/a>1.00E+5n/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)
BDBM50180109
PNG
(5-(but-3-enyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCC=C)C1=O
Show InChI InChI=1S/C10H14O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4,7H,1,5-6H2,2-3H3
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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
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180122
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylundecyl)-5H-thio...)
Show SMILES CCCCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-5-6-7-8-9-10-11-12-13-14(2)18(4)16(19)15(3)17(20)21-18/h14-15H,5-13H2,1-4H3
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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)
BDBM50180103
PNG
(3,5-dimethyl-5-heptyl-4-hydroxy-5H-thiophen-2-one ...)
Show SMILES CCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-4-5-6-7-8-9-13(3)11(14)10(2)12(15)16-13/h10H,4-9H2,1-3H3
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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)
BDBM50180137
PNG
(3,5-dimethyl-4-hydroxy-5-oct-7-enyl-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(CCCCCCC=C)C1=O
Show InChI InChI=1S/C14H22O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h4,11H,1,5-10H2,2-3H3
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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)
BDBM50180133
PNG
(5-cyclobutylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCC2)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h7-8H,3-6H2,1-2H3
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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180140
PNG
(3,5-dimethyl-4-hydroxy-5-(pent-4-enyl)-5H-thiophen...)
Show SMILES CC1C(=O)SC(C)(CCCC=C)C1=O
Show InChI InChI=1S/C11H16O2S/c1-4-5-6-7-11(3)9(12)8(2)10(13)14-11/h4,8H,1,5-7H2,2-3H3
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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180137
PNG
(3,5-dimethyl-4-hydroxy-5-oct-7-enyl-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(CCCCCCC=C)C1=O
Show InChI InChI=1S/C14H22O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h4,11H,1,5-10H2,2-3H3
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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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50173517
PNG
(3,5-dimethyl-4-hydroxy-5-octyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H24O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h11H,4-10H2,1-3H3
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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)
BDBM50180133
PNG
(5-cyclobutylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCC2)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h7-8H,3-6H2,1-2H3
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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)
BDBM50180141
PNG
(3,5-dimethyl-5-dodecyl-4-hydroxy-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-4-5-6-7-8-9-10-11-12-13-14-18(3)16(19)15(2)17(20)21-18/h15H,4-14H2,1-3H3
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n/an/a 5.00E+4n/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 1


(Escherichia coli (strain K12))
BDBM50180123
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbutyl)-5H-thioph...)
Show SMILES CC(C)CCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3
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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
3D Structure (docked)
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50173503
PNG
(3,5-dimethyl-5-decyl-4-hydroxy-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h13H,4-12H2,1-3H3
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n/an/a 1.00E+5n/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
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180137
PNG
(3,5-dimethyl-4-hydroxy-5-oct-7-enyl-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(CCCCCCC=C)C1=O
Show InChI InChI=1S/C14H22O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h4,11H,1,5-10H2,2-3H3
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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)
BDBM50180122
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylundecyl)-5H-thio...)
Show SMILES CCCCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-5-6-7-8-9-10-11-12-13-14(2)18(4)16(19)15(3)17(20)21-18/h14-15H,5-13H2,1-4H3
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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50173517
PNG
(3,5-dimethyl-4-hydroxy-5-octyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H24O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h11H,4-10H2,1-3H3
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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)
BDBM50180122
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylundecyl)-5H-thio...)
Show SMILES CCCCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-5-6-7-8-9-10-11-12-13-14(2)18(4)16(19)15(3)17(20)21-18/h14-15H,5-13H2,1-4H3
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n/an/a 6.50E+4n/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 1


(Escherichia coli (strain K12))
BDBM50180104
PNG
(3,5-dimethyl-4-hydroxy-5-undecyl-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C17H30O2S/c1-4-5-6-7-8-9-10-11-12-13-17(3)15(18)14(2)16(19)20-17/h14H,4-13H2,1-3H3
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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
3D Structure (docked)
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180133
PNG
(5-cyclobutylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCC2)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h7-8H,3-6H2,1-2H3
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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)
BDBM50180137
PNG
(3,5-dimethyl-4-hydroxy-5-oct-7-enyl-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(CCCCCCC=C)C1=O
Show InChI InChI=1S/C14H22O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h4,11H,1,5-10H2,2-3H3
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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)
BDBM50180123
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbutyl)-5H-thioph...)
Show SMILES CC(C)CCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3
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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 1


(Escherichia coli (strain K12))
BDBM50180137
PNG
(3,5-dimethyl-4-hydroxy-5-oct-7-enyl-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(CCCCCCC=C)C1=O
Show InChI InChI=1S/C14H22O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h4,11H,1,5-10H2,2-3H3
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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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180104
PNG
(3,5-dimethyl-4-hydroxy-5-undecyl-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C17H30O2S/c1-4-5-6-7-8-9-10-11-12-13-17(3)15(18)14(2)16(19)20-17/h14H,4-13H2,1-3H3
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n/an/a>1.00E+5n/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)
BDBM50180104
PNG
(3,5-dimethyl-4-hydroxy-5-undecyl-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C17H30O2S/c1-4-5-6-7-8-9-10-11-12-13-17(3)15(18)14(2)16(19)20-17/h14H,4-13H2,1-3H3
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n/an/a 1.00E+5n/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)
BDBM50180123
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbutyl)-5H-thioph...)
Show SMILES CC(C)CCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3
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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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180141
PNG
(3,5-dimethyl-5-dodecyl-4-hydroxy-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C18H32O2S/c1-4-5-6-7-8-9-10-11-12-13-14-18(3)16(19)15(2)17(20)21-18/h15H,4-14H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+5n/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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180133
PNG
(5-cyclobutylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCC2)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h7-8H,3-6H2,1-2H3
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180127
PNG
(3,5-dimethyl-4-hydroxy-5-tetradecyl-5H-thiophen-2-...)
Show SMILES CCCCCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C20H36O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(3)18(21)17(2)19(22)23-20/h17H,4-16H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+5n/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)
BDBM50180103
PNG
(3,5-dimethyl-5-heptyl-4-hydroxy-5H-thiophen-2-one ...)
Show SMILES CCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-4-5-6-7-8-9-13(3)11(14)10(2)12(15)16-13/h10H,4-9H2,1-3H3
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)
BDBM50180104
PNG
(3,5-dimethyl-4-hydroxy-5-undecyl-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C17H30O2S/c1-4-5-6-7-8-9-10-11-12-13-17(3)15(18)14(2)16(19)20-17/h14H,4-13H2,1-3H3
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