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PubMed code 23661699

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188493
PNG
(Triazole 1e)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1
Show InChI InChI=1/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)
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n/an/a 50n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188489
PNG
(Triazole 1a)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1C
Show InChI InChI=1/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)
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n/an/a 90n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188495
PNG
(Biaryl 2a)
Show SMILES OC(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H24N4O3/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(30)31)15-22(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)
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n/an/a 120n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188495
PNG
(Biaryl 2a)
Show SMILES OC(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H24N4O3/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(30)31)15-22(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)
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n/an/a 130n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188492
PNG
(Triazole 1d)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccccc2C)n1C
Show InChI InChI=1/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)
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n/an/a 140n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188491
PNG
(Triazole 1c)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
Show InChI InChI=1/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)
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n/an/a 150n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188496
PNG
(Biaryl 2b)
Show SMILES [NH-]C(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H25N5O2/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(27)31)15-22(23)17-29-11-13-30(14-12-29)24-3-1-2-10-28-24/h1-10,15H,11-14,17-18H2,(H2,27,31)/p-1
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n/an/a 550n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188493
PNG
(Triazole 1e)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1
Show InChI InChI=1/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)
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n/an/a 690n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188494
PNG
(Triazole 1f)
Show SMILES CC(NC(=O)c1c(F)cccc1F)c1nnc(SCCOc2ccc(F)cc2)n1C
Show InChI InChI=1/C20H19F3N4O2S/c1-12(24-19(28)17-15(22)4-3-5-16(17)23)18-25-26-20(27(18)2)30-11-10-29-14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,24,28)
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n/an/a 1.09E+3n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188490
PNG
(Triazole 1b)
Show SMILES CC(NC(=O)c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C
Show InChI InChI=1/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)
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n/an/a 1.13E+3n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188492
PNG
(Triazole 1d)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccccc2C)n1C
Show InChI InChI=1/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)
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n/an/a 2.82E+3n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188489
PNG
(Triazole 1a)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1C
Show InChI InChI=1/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188491
PNG
(Triazole 1c)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
Show InChI InChI=1/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)
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n/an/a 1.04E+4n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188490
PNG
(Triazole 1b)
Show SMILES CC(NC(=O)c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C
Show InChI InChI=1/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188494
PNG
(Triazole 1f)
Show SMILES CC(NC(=O)c1c(F)cccc1F)c1nnc(SCCOc2ccc(F)cc2)n1C
Show InChI InChI=1/C20H19F3N4O2S/c1-12(24-19(28)17-15(22)4-3-5-16(17)23)18-25-26-20(27(18)2)30-11-10-29-14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,24,28)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%