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5AJW
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BU of 5ajw by Molmil
Human PFKFB3 in complex with an indole inhibitor 2
Descriptor: 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
Authors:Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJZ
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BU of 5ajz by Molmil
Human PFKFB3 in complex with an indole inhibitor 5
Descriptor: 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
Authors:Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AK0
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BU of 5ak0 by Molmil
Human PFKFB3 in complex with an indole inhibitor 6
Descriptor: (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
Authors:Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJY
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BU of 5ajy by Molmil
Human PFKFB3 in complex with an indole inhibitor 4
Descriptor: 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide, ...
Authors:Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJV
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BU of 5ajv by Molmil
Human PFKFB3 in complex with an indole inhibitor 1
Descriptor: (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide, 2,6-di-O-phosphono-beta-D-fructofuranose, HUMAN PFKFB3, ...
Authors:Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJX
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BU of 5ajx by Molmil
Human PFKFB3 in complex with an indole inhibitor 3
Descriptor: (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
Authors:Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
Deposit date:2015-02-27
Release date:2015-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
4AJJ
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BU of 4ajj by Molmil
rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide
Descriptor: 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Patel, J, Greenwood, R.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJI
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BU of 4aji by Molmil
rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid
Descriptor: 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, L-LACTATE DEHYDROGENASE A CHAIN
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Debreczeni, J.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJH
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BU of 4ajh by Molmil
rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-bromophenoxy)propanedioic acid
Descriptor: 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Greenwood, R, Pearson, S, Debreczeni, J.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJK
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BU of 4ajk by Molmil
rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide
Descriptor: GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Greenwood, R.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJL
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BU of 4ajl by Molmil
rat LDHA in complex with 3-(ethylcarbamoylamino)-N-(2-methyl-1,3- benzothiazol-6-yl)propanamide
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Addie, M, Ferguson, A.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJN
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BU of 4ajn by Molmil
rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)-3-oxo-propyl)carbamoylamino)ethyl)phenyl)methyl) propanedioic acid
Descriptor: (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN
Authors:Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJ2
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BU of 4aj2 by Molmil
rat LDHA in complex with 5-(2-chlorophenyl)-1H-tetrazole
Descriptor: 5-(2-CHLOROPHENYL)-1H-TETRAZOLE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Frazer, M.
Deposit date:2012-02-15
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJ1
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BU of 4aj1 by Molmil
rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide
Descriptor: GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G.
Deposit date:2012-02-15
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AL4
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BU of 4al4 by Molmil
rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)3-oxo-propyl)carbamoylamino)ethoxy)phenyl)methylpropanedioic acid
Descriptor: 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN
Authors:Tucker, J.A, Brassington, C, Hassall, G, Ward, R, Tart, J, Davies, G, Hohson, M, Pearson, S.
Deposit date:2012-03-01
Release date:2012-03-21
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJE
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BU of 4aje by Molmil
rat LDHA in complex with 2-(4-bromophenoxy)propanedioic acid
Descriptor: 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Pearson, S.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJ4
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BU of 4aj4 by Molmil
rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid
Descriptor: 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION
Authors:Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G.
Deposit date:2012-02-15
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJO
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BU of 4ajo by Molmil
rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ...
Authors:Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
4AJP
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BU of 4ajp by Molmil
Human LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol- 6yl)amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid
Descriptor: GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, SULFATE ION, ...
Authors:Tucker, J.A, Brassington, C, Caputo, A, Ward, R, Pearson, S, Watson, M, Tart, J, Davies, G.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012

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