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PubMed code 24251446

Compile data set for download or QSAR
Found 21 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/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119876
PNG
(SL932 | US9073941, 503)
Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl
Show InChI InChI=1S/C15H16BrClN4O4S/c1-21(26(23,24)13-5-9(16)7-19-15(13)18)8-14(22)20-10-3-4-12(25-2)11(17)6-10/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)
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 37n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Prephenate dehydrogenase


(Mycobacterium tuberculosis H37Rv)		BDBM119876
PNG
(SL932 | US9073941, 503)
Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl
Show InChI InChI=1S/C15H16BrClN4O4S/c1-21(26(23,24)13-5-9(16)7-19-15(13)18)8-14(22)20-10-3-4-12(25-2)11(17)6-10/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)
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 78n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119877
PNG
(SL809 | US9073941, 502)
Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1OC
Show InChI InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)
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 93n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119878
PNG
(SL827 | US9073941, 500)
Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
Show InChI InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)
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 140n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119880
PNG
(SL418)
Show SMILES CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C14H13BrClFN4O3S/c1-21(25(23,24)12-4-8(15)6-19-14(12)18)7-13(22)20-9-2-3-11(17)10(16)5-9/h2-6H,7H2,1H3,(H2,18,19)(H,20,22)
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 143n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Prephenate dehydrogenase


(Mycobacterium tuberculosis H37Rv)		BDBM119877
PNG
(SL809 | US9073941, 502)
Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1OC
Show InChI InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)
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 155n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Prephenate dehydrogenase


(Mycobacterium tuberculosis H37Rv)		BDBM119878
PNG
(SL827 | US9073941, 500)
Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
Show InChI InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)
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 155n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119879
PNG
(SL917 | US9073941, 505)
Show SMILES CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
Show InChI InChI=1S/C17H21BrN4O3S/c1-11(2)12-4-6-14(7-5-12)21-16(23)10-22(3)26(24,25)15-8-13(18)9-20-17(15)19/h4-9,11H,10H2,1-3H3,(H2,19,20)(H,21,23)
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 233n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Prephenate dehydrogenase


(Mycobacterium tuberculosis H37Rv)		BDBM119879
PNG
(SL917 | US9073941, 505)
Show SMILES CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
Show InChI InChI=1S/C17H21BrN4O3S/c1-11(2)12-4-6-14(7-5-12)21-16(23)10-22(3)26(24,25)15-8-13(18)9-20-17(15)19/h4-9,11H,10H2,1-3H3,(H2,19,20)(H,21,23)
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 289n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Prephenate dehydrogenase


(Mycobacterium tuberculosis H37Rv)		BDBM119880
PNG
(SL418)
Show SMILES CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C14H13BrClFN4O3S/c1-21(25(23,24)12-4-8(15)6-19-14(12)18)7-13(22)20-9-2-3-11(17)10(16)5-9/h2-6H,7H2,1H3,(H2,18,19)(H,20,22)
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 333n/an/an/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119881
PNG
(K906-3584)
Show SMILES CN(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C15H16Br2N4O3S/c1-9-5-11(3-4-12(9)17)20-14(22)8-21(2)25(23,24)13-6-10(16)7-19-15(13)18/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)
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n/an/a<100n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119889
PNG
(4031-0653)
Show SMILES NC(=O)C(=O)NCc1cccnc1
Show InChI InChI=1S/C8H9N3O2/c9-7(12)8(13)11-5-6-2-1-3-10-4-6/h1-4H,5H2,(H2,9,12)(H,11,13)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119882
PNG
(E114-0951)
Show SMILES CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C17H21BrN4O3S/c1-3-22(11-13-7-5-4-6-8-13)16(23)12-21(2)26(24,25)15-9-14(18)10-20-17(15)19/h4-10H,3,11-12H2,1-2H3,(H2,19,20)
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n/an/a 1.25E+4n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119883
PNG
(E144-0828)
Show SMILES CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C16H19BrN4O3S/c1-20(10-12-6-4-3-5-7-12)15(22)11-21(2)25(23,24)14-8-13(17)9-19-16(14)18/h3-9H,10-11H2,1-2H3,(H2,18,19)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119887
PNG
(E138-2195)
Show SMILES CCCCNS(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C9H14BrN3O2S/c1-2-3-4-13-16(14,15)8-5-7(10)6-12-9(8)11/h5-6,13H,2-4H2,1H3,(H2,11,12)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119886
PNG
(K906-3123)
Show SMILES Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C14H14BrClN4O3S/c15-9-6-12(14(17)18-8-9)24(22,23)19-5-4-13(21)20-11-3-1-2-10(16)7-11/h1-3,6-8,19H,4-5H2,(H2,17,18)(H,20,21)
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Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119885
PNG
(E199-0112)
Show SMILES CCCCN(C)C(=O)CCNS(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C13H21BrN4O3S/c1-3-4-7-18(2)12(19)5-6-17-22(20,21)11-8-10(14)9-16-13(11)15/h8-9,17H,3-7H2,1-2H3,(H2,15,16)
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Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119884
PNG
(C324-0095)
Show SMILES Brc1ccc(NC(=O)C2CCC(CC2)S(=O)(=O)c2cccnc2)cc1 |(10.51,-3.79,;12.05,-3.79,;12.82,-2.46,;14.36,-2.46,;15.13,-3.79,;16.67,-3.79,;17.44,-5.13,;16.67,-6.46,;18.98,-5.13,;19.75,-6.46,;21.29,-6.46,;22.06,-5.13,;21.29,-3.79,;19.75,-3.79,;23.6,-5.13,;23.6,-3.59,;23.6,-6.67,;25.14,-5.13,;25.91,-3.79,;27.45,-3.79,;28.22,-5.13,;27.45,-6.46,;25.91,-6.46,;14.36,-5.13,;12.82,-5.13,)|
Show InChI InChI=1S/C18H19BrN2O3S/c19-14-5-7-15(8-6-14)21-18(22)13-3-9-16(10-4-13)25(23,24)17-2-1-11-20-12-17/h1-2,5-8,11-13,16H,3-4,9-10H2,(H,21,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119890
PNG
(4031-1995)
Show SMILES CC(C)(C)NC(=O)C(=O)NCc1cccnc1
Show InChI InChI=1S/C12H17N3O2/c1-12(2,3)15-11(17)10(16)14-8-9-5-4-6-13-7-9/h4-7H,8H2,1-3H3,(H,14,16)(H,15,17)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM119888
PNG
(E138-2099)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1cc(Br)cnc1N
Show InChI InChI=1S/C10H15BrN4O2S/c1-14-2-4-15(5-3-14)18(16,17)9-6-8(11)7-13-10(9)12/h6-7H,2-5H2,1H3,(H2,12,13)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
More data for this
Ligand-Target Pair
Dihydrolipoyl dehydrogenase


(Mycobacterium tuberculosis)		BDBM69101
PNG
(C737-3282 | MLS000673130 | N-(2-methylcyclohexyl)-...)
Show SMILES CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C19H25N3O3S/c1-14-7-3-4-10-16(14)21-18(23)13-22(2)26(24,25)17-11-5-8-15-9-6-12-20-19(15)17/h5-6,8-9,11-12,14,16H,3-4,7,10,13H2,1-2H3,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...

Biochemistry 52: 9375-84 (2013)


Article DOI: 10.1021/bi401077f
BindingDB Entry DOI: 10.7270/Q29K48X6
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Ligand-Target Pair
* indicates data uncertainty>20%