5ACC
 
 | | A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models | | Descriptor: | (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Weir, H.M, Bradbury, R.H, Lawson, M, Rabow, A.A, Buttar, D, Callis, R.J, Curwen, J.O, de Almeida, C, Ballard, P, Hulse, M, Donald, C.S, Feron, L.J.L, Gingell, H, Karoutchi, G, MacFaul, P, Moss, T, Pearson, S.E, Tonge, M, Davies, G, Walker, G.E, Wilson, Z, Rowlinson, R, Powell, S, Hemsley, P, Linney, E, Campbell, H, Ghazoui, Z, Sadler, C, Richmond, G, Pazolli, E, Mazzola, A.M, DCruz, C, De Savi, C. | | Deposit date: | 2015-08-15 | | Release date: | 2015-12-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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5A4C
 | | FGFR1 ligand complex | | Descriptor: | 1,2-ETHANEDIOL, 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | | Authors: | Klein, T, Vajpai, N, Phillips, J.J, Davies, G, Holdgate, G.A, Phillips, C, Tucker, J.A, Norman, R.A, Scott, A.S, Higazi, D.R, Lowe, D, Thompson, G.S, Breeze, A.L. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural and Dynamic Insights Into the Energetics of Activation Loop Rearrangement in Fgfr1 Kinase.
Nat.Commun., 6, 2015
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5A46
 | | FGFR1 in complex with dovitinib | | Descriptor: | 1,2-ETHANEDIOL, 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | | Authors: | Klein, T, Vajpai, N, Phillips, J.J, Davies, G, Holdgate, G.A, Phillips, C, Tucker, J.A, Norman, R.A, Scott, A.S, Higazi, D.R, Lowe, D, Thompson, G.S, Breeze, A.L. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structural and Dynamic Insights Into the Energetics of Activation Loop Rearrangement in Fgfr1 Kinase.
Nat.Commun., 6, 2015
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4D4L
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4D4K
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4D4M
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4D4J
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4AJK
 | | 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
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4AJL
 | | 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
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4AJ2
 | | 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
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4AJN
 | | 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
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4AJ1
 | | 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
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4AJJ
 | | 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
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4AJI
 | | 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
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4AJH
 | | 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
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4AL4
 | | 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
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4AJE
 | | 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
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4AJ4
 | | 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
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4AJO
 | | 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
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1UYW
 | | Crystal Structure of the antiflavivirus Fab4g2 | | Descriptor: | FAB ANTIBODY HEAVY CHAIN, FAB ANTIBODY LIGHT CHAIN | | Authors: | Martinez-Fleites, C, Ortiz-Lombardia, M, Taylor, E.J, Gil-Valdes, J, Chinea, G, Davies, G. | | Deposit date: | 2004-03-03 | | Release date: | 2005-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Antiflavivirus Fab4G2
To be Published
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4AJP
 | | 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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8B0C
 | | Crystal structure of human heparanase in complex with covalent inhibitor VB158 | | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase 50 kDa subunit, ... | | Authors: | Armstrong, Z, Davies, G. | | Deposit date: | 2022-09-07 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors.
Chemmedchem, 18, 2023
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5JAW
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2016-04-12 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Towards broad spectrum activity-based glycosidase probes: synthesis and evaluation of deoxygenated cyclophellitol aziridines.
Chem. Commun. (Camb.), 53, 2017
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7OMI
 | | Bs164 in complex with mannocyclophellitol epoxide | | Descriptor: | (1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Armstrong, Z, Mcgregor, N, Davies, G. | | Deposit date: | 2021-05-24 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases.
Org.Biomol.Chem., 20, 2022
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3ZQ9
 | | Structure of a Paenibacillus Polymyxa Xyloglucanase from Glycoside Hydrolase Family 44 | | Descriptor: | (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Ariza, A, Eklof, J.M, Spadiut, O, Offen, W.A, Roberts, S.M, Besenmatter, W, Friis, E.P, Skjot, M, Wilson, K.S, Brumer, H, Davies, G. | | Deposit date: | 2011-06-08 | | Release date: | 2011-06-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure and Activity of Paenibacillus Polymyxa Xyloglucanase from Glycoside Hydrolase Family 44.
J.Biol.Chem., 286, 2011
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