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Articleid 6099

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50083940
PNG
(4-(3-Chloro-phenyl)-2-hydroxy-4-oxo-but-2-enoic ac...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C10H7ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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D3R
n/an/a 170n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50174491
PNG
((Z)-2-Hydroxy-4-oxo-4-m-tolyl-but-2-enoic acid | C...)
Show SMILES Cc1cccc(c1)C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C11H10O4/c1-7-3-2-4-8(5-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
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n/an/a 180n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50152579
PNG
(4-(2-Fluoro-phenyl)-2,4-dioxo-butyric acid | CHEMB...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccccc1F
Show InChI InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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n/an/a 240n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50152554
PNG
(4-(2-Chloro-phenyl)-2,4-dioxo-butyric acid | CHEMB...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccccc1Cl
Show InChI InChI=1S/C10H7ClO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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n/an/a 500n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225389
PNG
(Sacchettini_4)
Show SMILES OC(=O)C(=O)CC(=O)c1ccccc1Br
Show InChI InChI=1S/C10H7BrO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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n/an/a 600n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50083953
PNG
((Z)-4-(3-Bromo-phenyl)-2-hydroxy-4-oxo-but-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Br)c1
Show InChI InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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n/an/a 800n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50152575
PNG
(2,4-Dioxo-4-o-tolyl-butyric acid | CHEMBL1829214 |...)
Show SMILES Cc1ccccc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50115579
PNG
((Z)-2-hydroxy-4-oxo-4-phenyl-but-2-enoic acid | 2-...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccccc1
Show InChI InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
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n/an/a 2.00E+3n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225391
PNG
(Sacchettini_10)
Show SMILES OC(=O)C(=O)CC(=O)c1c(F)cccc1Cl
Show InChI InChI=1S/C10H6ClFO4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
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n/an/a 2.70E+3n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225392
PNG
(Sacchettini_11)
Show SMILES Cc1ccc(F)c(C(=O)CC(=O)C(O)=O)c1Cl
Show InChI InChI=1S/C11H8ClFO4/c1-5-2-3-6(13)9(10(5)12)7(14)4-8(15)11(16)17/h2-3H,4H2,1H3,(H,16,17)
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n/an/a 5.50E+3n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225390
PNG
(Sacchettini_9)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C10H7BrO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
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n/an/a 5.70E+3n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM50137853
PNG
(2,4-Dioxo-4-p-tolyl-butyric acid | 2,4-dioxo-4-p-t...)
Show SMILES Cc1ccc(cc1)C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
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n/an/a 6.00E+3n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225397
PNG
(Sacchettini_24)
Show SMILES OC(=O)C(=O)CC(=O)c1c(F)cc(F)cc1F
Show InChI InChI=1S/C10H5F3O4/c11-4-1-5(12)9(6(13)2-4)7(14)3-8(15)10(16)17/h1-2H,3H2,(H,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225393
PNG
(Sacchettini_20)
Show SMILES CC(C)c1ccccc1C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C13H14O4/c1-8(2)9-5-3-4-6-10(9)11(14)7-12(15)13(16)17/h3-8,15H,1-2H3,(H,16,17)/b12-7-
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225398
PNG
(Sacchettini_25)
Show SMILES OC(=O)C(O)=CC(=O)c1nccs1
Show InChI InChI=1S/C7H5NO4S/c9-4(3-5(10)7(11)12)6-8-1-2-13-6/h1-3,10H,(H,11,12)/b5-3-
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225394
PNG
(Sacchettini_21)
Show SMILES Cc1ccc(Cc2ccccc2)cc1C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C18H16O4/c1-12-7-8-14(9-13-5-3-2-4-6-13)10-15(12)16(19)11-17(20)18(21)22/h2-8,10-11,20H,9H2,1H3,(H,21,22)/b17-11-
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225399
PNG
(Sacchettini_26)
Show SMILES OC(=O)C(O)=CC(=O)c1ccccn1
Show InChI InChI=1S/C9H7NO4/c11-7(5-8(12)9(13)14)6-3-1-2-4-10-6/h1-5,12H,(H,13,14)/b8-5-
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225396
PNG
(Sacchettini_23)
Show SMILES COc1cccc(NC(=O)\C=C(/O)C(O)=O)c1
Show InChI InChI=1S/C11H11NO5/c1-17-8-4-2-3-7(5-8)12-10(14)6-9(13)11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b9-6-
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
Malate synthase G [C619A]


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)		BDBM225395
PNG
(Sacchettini_22)
Show SMILES Cc1c(\C=C\c2ccccc2)cccc1C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C19H16O4/c1-13-15(11-10-14-6-3-2-4-7-14)8-5-9-16(13)17(20)12-18(21)19(22)23/h2-12,21H,1H3,(H,22,23)/b11-10+,18-12-
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n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
DNTB-Coupled_Enzyme_Assay

D3R 223: (2015)


BindingDB Entry DOI: 10.7270/Q2NC602G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%