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Compile Data Set for Download or QSAR

Found 209 hits with Last Name = 'lonsdale' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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n/an/a 4.00E+3n/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)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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n/an/a 6.00E+3n/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))
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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n/an/a 1.20E+4n/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 (crystal)
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50138281
PNG
(4-Hydroxy-3,5-dimethyl-5-((E)-2-methyl-buta-1,3-di...)
Show SMILES CC1C(=O)SC(C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+
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n/an/a 2.00E+4n/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)
BDBM50180128
PNG
(5-((E)-buta-1,3-dienyl)-3,5-dimethyl-4-hydroxy-5H-...)
Show SMILES CC1C(=O)SC(C)(\C=C\C=C)C1=O
Show InChI InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-7H,1H2,2-3H3/b6-5+
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n/an/a 2.50E+4n/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)
BDBM50180135
PNG
((R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpent...)
Show SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,9H,1-4H3/b6-5+,8-7+/t9?,12-/m1/s1
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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 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)
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
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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180129
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylnonyl)-5H-thioph...)
Show SMILES CCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C16H28O2S/c1-5-6-7-8-9-10-11-12(2)16(4)14(17)13(3)15(18)19-16/h12-13H,5-11H2,1-4H3
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n/an/a 7.50E+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
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
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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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n/an/a 8.70E+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)
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+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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50173516
PNG
(3,5-dimethyl-5-((2E)-3,7-dimethyloct-2,6-dienyl)-4...)
Show SMILES CC1C(=O)SC(C)(C\C=C(/C)CCC=C(C)C)C1=O
Show InChI InChI=1S/C16H24O2S/c1-11(2)7-6-8-12(3)9-10-16(5)14(17)13(4)15(18)19-16/h7,9,13H,6,8,10H2,1-5H3/b12-9+
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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)
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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180124
PNG
(3,5-dimethyl-4-hydroxy-5-(2-methoxybenzyl)-5H-thio...)
Show SMILES COc1ccccc1CC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-6-4-5-7-11(10)17-3/h4-7,9H,8H2,1-3H3
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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)
BDBM50180138
PNG
(5-(2,4-dichlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-t...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C13H12Cl2O2S/c1-7-11(16)13(2,18-12(7)17)6-8-3-4-9(14)5-10(8)15/h3-5,7H,6H2,1-2H3
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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)
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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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
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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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)
BDBM50180116
PNG
(3,5-dimethyl-4-hydroxy-5-nonyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C15H26O2S/c1-4-5-6-7-8-9-10-11-15(3)13(16)12(2)14(17)18-15/h12H,4-11H2,1-3H3
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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)
BDBM50180105
PNG
(3,5-dimethyl-4-hydroxy-5-(naphthalen-2-ylmethyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C17H16O2S/c1-11-15(18)17(2,20-16(11)19)10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11H,10H2,1-2H3
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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 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)
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134355
PNG
(5-(4-tert-Butyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,11H,10H2,1-5H3
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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)
BDBM50173507
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbut-2-enyl)-5H-t...)
Show SMILES CC1C(=O)SC(C)(CC=C(C)C)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h5,8H,6H2,1-4H3
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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 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))
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)
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180126
PNG
(3,5-dimethyl-4-hydroxy-5-(4-trifluoromethylbenzyl)...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(F)(F)F)C1=O
Show InChI InChI=1S/C14H13F3O2S/c1-8-11(18)13(2,20-12(8)19)7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8H,7H2,1-2H3
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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)
BDBM50180120
PNG
(3,5-dimethyl-5-(4-fluorobenzyl)-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C13H13FO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
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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)
BDBM50180116
PNG
(3,5-dimethyl-4-hydroxy-5-nonyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C15H26O2S/c1-4-5-6-7-8-9-10-11-15(3)13(16)12(2)14(17)18-15/h12H,4-11H2,1-3H3
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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)
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180114
PNG
(3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6...)
Show SMILES CC1C(=O)SC(C)(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Show InChI InChI=1S/C21H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(6)19(22)18(5)20(23)24-21/h9,11,13,18H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
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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
Fatty acid synthase


(Homo sapiens (Human))
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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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 human FAS1


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)
BDBM50180108
PNG
(5-(4-chlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
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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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180111
PNG
(3,5-dimethyl-4-hydroxy-5-((S)2-methylbutyl)-5H-thi...)
Show SMILES CC[C@H](C)CC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3/t7-,8?,11?/m0/s1
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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
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
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
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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
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
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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)
BDBM50180131
PNG
(5-(3-chlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-4-3-5-10(14)6-9/h3-6,8H,7H2,1-2H3
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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
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
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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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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180142
PNG
(5-(3,4-dichlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-t...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C13H12Cl2O2S/c1-7-11(16)13(2,18-12(7)17)6-8-3-4-9(14)10(15)5-8/h3-5,7H,6H2,1-2H3
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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)
BDBM50180142
PNG
(5-(3,4-dichlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-t...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C13H12Cl2O2S/c1-7-11(16)13(2,18-12(7)17)6-8-3-4-9(14)10(15)5-8/h3-5,7H,6H2,1-2H3
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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)
BDBM50180114
PNG
(3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6...)
Show SMILES CC1C(=O)SC(C)(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Show InChI InChI=1S/C21H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(6)19(22)18(5)20(23)24-21/h9,11,13,18H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
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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 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)
BDBM50180143
PNG
(5-cyclopropylmethyl-3,5-dimethyl-4-hydroxy-5H-thio...)
Show SMILES CC1C(=O)SC(C)(CC2CC2)C1=O
Show InChI InChI=1S/C10H14O2S/c1-6-8(11)10(2,13-9(6)12)5-7-3-4-7/h6-7H,3-5H2,1-2H3
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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
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
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
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+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)
BDBM50180144
PNG
(5-cyclohexyl-3,5-dimethyl-4-hydroxy-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(C2CCCCC2)C1=O
Show InChI InChI=1S/C12H18O2S/c1-8-10(13)12(2,15-11(8)14)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
PDB

UniProtKB/SwissProt

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 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
Fatty acid synthase


(Homo sapiens (Human))
BDBM50138281
PNG
(4-Hydroxy-3,5-dimethyl-5-((E)-2-methyl-buta-1,3-di...)
Show SMILES CC1C(=O)SC(C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.43E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against human FAS1


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)
BDBM50180135
PNG
((R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpent...)
Show SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,9H,1-4H3/b6-5+,8-7+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+5n/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 2


(Mycobacterium tuberculosis)
BDBM50180128
PNG
(5-((E)-buta-1,3-dienyl)-3,5-dimethyl-4-hydroxy-5H-...)
Show SMILES CC1C(=O)SC(C)(\C=C\C=C)C1=O
Show InChI InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-7H,1H2,2-3H3/b6-5+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+5n/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
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