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20 similar compounds to monomer 50134359

Compile data set for download or QSAR
Wt: 248.3
BDBM50134358
Wt: 324.4
BDBM50134360
Wt: 310.4
BDBM50134361
Wt: 264.3
BDBM50134346
Wt: 340.4
BDBM50134348
Wt: 234.3
BDBM50134350
Wt: 326.4
BDBM50134351
Wt: 338.4
BDBM50134352
Wt: 290.4
BDBM50134355
Wt: 366.5
BDBM50134356
Wt: 264.3
BDBM50180124
Wt: 302.3
BDBM50180126
Wt: 248.3
BDBM50180139
Wt: 294.3
BDBM50180101
Wt: 284.3
BDBM50180105
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 46 hits for monomerid = 50134358,50134360,50134361,50134346,50134348,50134350,50134351,50134352,50134355,50134356,50180124,50180126,50180139,50180101,50180105   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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n/an/a>5.00E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180101
PNG
(3,5-dimethyl-5-(3,5-dimethoxybenzyl)-4-hydroxy-5H-...)
Show SMILES COc1cc(CC2(C)SC(=O)C(C)C2=O)cc(OC)c1
Show InChI InChI=1S/C15H18O4S/c1-9-13(16)15(2,20-14(9)17)8-10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3
PDB
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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)
BDBM50134350
PNG
(5-Benzyl-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one ...)
Show SMILES CC1C(=O)SC(C)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C13H14O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


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


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


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


(Mycobacterium tuberculosis)
BDBM50134351
PNG
(4-Hydroxy-3,5-dimethyl-5-(3-phenoxy-benzyl)-5H-thi...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(Oc3ccccc3)c2)C1=O
Show InChI InChI=1S/C19H18O3S/c1-13-17(20)19(2,23-18(13)21)12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3
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n/an/a 5.20E+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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134352
PNG
(4'-(3-Hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(C=O)cc2)C1=O
Show InChI InChI=1S/C20H18O3S/c1-13-18(22)20(2,24-19(13)23)11-14-3-7-16(8-4-14)17-9-5-15(12-21)6-10-17/h3-10,12-13H,11H2,1-2H3
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n/an/a 2.90E+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
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 4.30E+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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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n/an/a 1.12E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


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


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


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


(Mycobacterium tuberculosis)
BDBM50134360
PNG
(4-Hydroxy-3,5-dimethyl-5-(4'-methyl-biphenyl-4-ylm...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(C)cc2)C1=O
Show InChI InChI=1S/C20H20O2S/c1-13-4-8-16(9-5-13)17-10-6-15(7-11-17)12-20(3)18(21)14(2)19(22)23-20/h4-11,14H,12H2,1-3H3
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n/an/a 5.20E+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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134361
PNG
(5-Biphenyl-4-ylmethyl-4-hydroxy-3,5-dimethyl-5H-th...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C19H18O2S/c1-13-17(20)19(2,22-18(13)21)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
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n/an/a 5.10E+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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134356
PNG
(5-(4'-tert-Butyl-biphenyl-4-ylmethyl)-4-hydroxy-3,...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C23H26O2S/c1-15-20(24)23(5,26-21(15)25)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(2,3)4/h6-13,15H,14H2,1-5H3
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n/an/a 2.50E+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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


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


(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+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)
BDBM50180101
PNG
(3,5-dimethyl-5-(3,5-dimethoxybenzyl)-4-hydroxy-5H-...)
Show SMILES COc1cc(CC2(C)SC(=O)C(C)C2=O)cc(OC)c1
Show InChI InChI=1S/C15H18O4S/c1-9-13(16)15(2,20-14(9)17)8-10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3
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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 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)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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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 2


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


(Escherichia coli (strain K12))
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+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)
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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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 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)
BDBM50180101
PNG
(3,5-dimethyl-5-(3,5-dimethoxybenzyl)-4-hydroxy-5H-...)
Show SMILES COc1cc(CC2(C)SC(=O)C(C)C2=O)cc(OC)c1
Show InChI InChI=1S/C15H18O4S/c1-9-13(16)15(2,20-14(9)17)8-10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3
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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)
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
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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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)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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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)
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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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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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)
BDBM50180101
PNG
(3,5-dimethyl-5-(3,5-dimethoxybenzyl)-4-hydroxy-5H-...)
Show SMILES COc1cc(CC2(C)SC(=O)C(C)C2=O)cc(OC)c1
Show InChI InChI=1S/C15H18O4S/c1-9-13(16)15(2,20-14(9)17)8-10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3
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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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180101
PNG
(3,5-dimethyl-5-(3,5-dimethoxybenzyl)-4-hydroxy-5H-...)
Show SMILES COc1cc(CC2(C)SC(=O)C(C)C2=O)cc(OC)c1
Show InChI InChI=1S/C15H18O4S/c1-9-13(16)15(2,20-14(9)17)8-10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3
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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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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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)
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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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))
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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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)
BDBM50180139
PNG
(3,5-dimethyl-4-hydroxy-5-(1-phenylethyl)-5H-thioph...)
Show SMILES CC(c1ccccc1)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-12(15)14(3,17-13(9)16)10(2)11-7-5-4-6-8-11/h4-10H,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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180139
PNG
(3,5-dimethyl-4-hydroxy-5-(1-phenylethyl)-5H-thioph...)
Show SMILES CC(c1ccccc1)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-12(15)14(3,17-13(9)16)10(2)11-7-5-4-6-8-11/h4-10H,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
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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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)
BDBM50180139
PNG
(3,5-dimethyl-4-hydroxy-5-(1-phenylethyl)-5H-thioph...)
Show SMILES CC(c1ccccc1)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-12(15)14(3,17-13(9)16)10(2)11-7-5-4-6-8-11/h4-10H,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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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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)
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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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)
BDBM50180139
PNG
(3,5-dimethyl-4-hydroxy-5-(1-phenylethyl)-5H-thioph...)
Show SMILES CC(c1ccccc1)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-12(15)14(3,17-13(9)16)10(2)11-7-5-4-6-8-11/h4-10H,1-3H3
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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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
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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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)
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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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)
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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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))
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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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against FabB from Escherichia coli ANSI


J Med Chem 49: 159-71 (2006)


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


(Mycobacterium tuberculosis)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem

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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 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)
BDBM50180139
PNG
(3,5-dimethyl-4-hydroxy-5-(1-phenylethyl)-5H-thioph...)
Show SMILES CC(c1ccccc1)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-12(15)14(3,17-13(9)16)10(2)11-7-5-4-6-8-11/h4-10H,1-3H3
PDB

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UniChem

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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)
BDBM50134348
PNG
(4-Hydroxy-5-(4'-hydroxymethyl-biphenyl-4-ylmethyl)...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(CO)cc2)C1=O
Show InChI InChI=1S/C20H20O3S/c1-13-18(22)20(2,24-19(13)23)11-14-3-7-16(8-4-14)17-9-5-15(12-21)6-10-17/h3-10,13,21H,11-12H2,1-2H3
PDB

UniProtKB/SwissProt

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PubMed
n/an/a 1.90E+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