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12 similar compounds to monomer 50180135

Compile data set for download or QSAR
Wt: 196.2
BDBM93045
Wt: 224.3
BDBM93046
Wt: 238.3
BDBM93047
Wt: 238.3
BDBM93048
Wt: 266.3
BDBM93050
Wt: 434.6
BDBM93052
Wt: 210.2
BDBM50134363
Wt: 210.2
BDBM50138281
Wt: 196.2
BDBM50180128
Wt: 210.2
BDBM50241313
Wt: 196.2
BDBM50394665
Wt: 210.2
BDBM50394666

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 35 hits for monomerid = 93045,93046,93047,93048,93050,93052,50134363,50138281,50180128,50241313,50394665,50394666   
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
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
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PubMed
900n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(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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1.90E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
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PubMed
7.10E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
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8.20E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
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PubMed
1.60E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93045
PNG
(TLM analog, 2)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)CC1=O
Show InChI InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4,6H,1,5H2,2-3H3/b7-6+/t10-/m1/s1
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4.69E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93050
PNG
(TLM analog, 7)
Show SMILES CCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C14H18O3S/c1-5-7-10(15)11-12(16)14(4,18-13(11)17)8-9(3)6-2/h6,8,11H,2,5,7H2,1,3-4H3/b9-8+/t11?,14-/m1/s1
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6.52E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93052
PNG
(TLM analog, 9)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C26H42O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)23-24(28)26(4,30-25(23)29)20-21(3)6-2/h6,20,23H,2,5,7-19H2,1,3-4H3/b21-20+/t23?,26-/m1/s1
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1.05E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(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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1.75E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
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3.05E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
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3.57E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
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 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
Fatty acid synthase (FAS)


(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+
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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 1


(Escherichia coli (strain K12))
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 5.00E+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
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
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 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+
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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 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)
Fatty acid synthase (FAS)


(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
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50394665
PNG
(CHEMBL251750)
Show SMILES C\C(C=C)=C/[C@]1(C)SC(=O)CC1=O
Show InChI InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4,6H,1,5H2,2-3H3/b7-6+/t10-/m0/s1
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n/an/a 9.68E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of FASN in human HepG2 cells


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50394666
PNG
(CHEMBL248705)
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-/m0/s1
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n/an/a 2.08E+5n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of FASN in human HepG2 cells


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(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>3.80E+5n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of FASN in human HepG2 cells


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
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>9.51E+5n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of FASN in rat liver


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
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
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)
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
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/an/a 1.21E+5n/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli K12 KAS 3 expressed in Escherichia coli BL21 by fluorescence quenching analysis


Bioorg Med Chem 17: 1506-13 (2009)


Article DOI: 10.1016/j.bmc.2009.01.004
BindingDB Entry DOI: 10.7270/Q2XS5V8R
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134363
PNG
(4-Hydroxy-3,5-dimethyl-5-((Z)-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 7.49E+4n/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
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93052
PNG
(TLM analog, 9)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C26H42O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)23-24(28)26(4,30-25(23)29)20-21(3)6-2/h6,20,23H,2,5,7-19H2,1,3-4H3/b21-20+/t23?,26-/m1/s1
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n/an/an/a 6.50E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93050
PNG
(TLM analog, 7)
Show SMILES CCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C14H18O3S/c1-5-7-10(15)11-12(16)14(4,18-13(11)17)8-9(3)6-2/h6,8,11H,2,5,7H2,1,3-4H3/b9-8+/t11?,14-/m1/s1
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n/an/an/a 6.58E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
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n/an/an/a 2.56E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
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n/an/an/a 2.33E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
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n/an/an/a 3.30E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
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 7.50E+4n/an/an/an/an/an/a



University of Birmingham

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis FabH


Bioorg Med Chem Lett 17: 5643-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.082
BindingDB Entry DOI: 10.7270/Q2QF8TPJ
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(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/an/a 2.26E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93045
PNG
(TLM analog, 2)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)CC1=O
Show InChI InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4,6H,1,5H2,2-3H3/b7-6+/t10-/m1/s1
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n/an/an/a 1.47E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair