7PUS
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![BU of 7pus by Molmil](/molmil-images/mine/7pus) | ERK5 in complex with Pyrrole Carboxamide scaffold | Descriptor: | 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Martin, M.P, Endicott, J.A, Noble, M.E.N. | Deposit date: | 2021-09-30 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor. J.Med.Chem., 65, 2022
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6TD4
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![BU of 6td4 by Molmil](/molmil-images/mine/6td4) | IRF4 DNA-binding domain surface entropy mutant apo structure | Descriptor: | CHLORIDE ION, Interferon regulatory factor 4 | Authors: | Tucker, J.A, Martin, M.P, Wang, L.Z, Jennings, C, Heath, R. | Deposit date: | 2019-11-07 | Release date: | 2020-11-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Cancer-associated mutations in the IRF4 DNA-binding domain confer no disadvantage in DNA-binding affinity and may increase transcriptional activity To Be Published
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6HMK
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![BU of 6hmk by Molmil](/molmil-images/mine/6hmk) | POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00016690 | Descriptor: | 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Barkauskaite, E. | Deposit date: | 2018-09-12 | Release date: | 2018-11-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J.Med.Chem., 61, 2018
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6HML
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![BU of 6hml by Molmil](/molmil-images/mine/6hml) | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299 | Descriptor: | 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Barkauskaite, E. | Deposit date: | 2018-09-12 | Release date: | 2018-11-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J.Med.Chem., 61, 2018
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6HMM
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![BU of 6hmm by Molmil](/molmil-images/mine/6hmm) | POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00013907 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Poly(ADP-ribose) glycohydrolase, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | Deposit date: | 2018-09-12 | Release date: | 2018-11-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J.Med.Chem., 61, 2018
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6HMN
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![BU of 6hmn by Molmil](/molmil-images/mine/6hmn) | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00014909 | Descriptor: | 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | Deposit date: | 2018-09-12 | Release date: | 2018-11-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J.Med.Chem., 61, 2018
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5O7I
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![BU of 5o7i by Molmil](/molmil-images/mine/5o7i) | ERK5 in complex with a pyrrole inhibitor | Descriptor: | 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Heptinstall, A, Myers, S. | Deposit date: | 2017-06-08 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4. Eur.J.Med.Chem., 178, 2019
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4AJN
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![BU of 4ajn by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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
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![BU of 4aj1 by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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
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![BU of 4ajj by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJH
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![BU of 4ajh by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJ4
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![BU of 4aj4 by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJP
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![BU of 4ajp by Molmil](/molmil-images/mine/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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4AJE
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![BU of 4aje by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJ2
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![BU of 4aj2 by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJO
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![BU of 4ajo by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJL
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![BU of 4ajl by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJI
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![BU of 4aji by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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
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![BU of 4al4 by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4AJK
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![BU of 4ajk by Molmil](/molmil-images/mine/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: | 2024-05-01 | 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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4B6C
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![BU of 4b6c by Molmil](/molmil-images/mine/4b6c) | Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide | Descriptor: | 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide, DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit B, SODIUM ION | Authors: | Tucker, J.A, Shirude, P.S, Madhavapeddi, P, Hussein, S, Basu, R, Ghorpade, S. | Deposit date: | 2012-08-09 | Release date: | 2013-01-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aminopyrazinamides: novel and specific GyrB inhibitors that kill replicating and nonreplicating Mycobacterium tuberculosis. ACS Chem. Biol., 8, 2013
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4BZD
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![BU of 4bzd by Molmil](/molmil-images/mine/4bzd) | |
3ULI
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![BU of 3uli by Molmil](/molmil-images/mine/3uli) | Human Cyclin Dependent Kinase 2 (CDK2) bound to azabenzimidazole derivative | Descriptor: | 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide, Cyclin-dependent kinase 2 | Authors: | Larsen, N.A, Tucker, J.A, Wang, T. | Deposit date: | 2011-11-10 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of azabenzimidazole derivatives as potent, selective inhibitors of TBK1/IKK epsilon kinases. Bioorg.Med.Chem.Lett., 22, 2012
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5A4C
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![BU of 5a4c by Molmil](/molmil-images/mine/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 | Last modified: | 2024-05-08 | 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
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![BU of 5a46 by Molmil](/molmil-images/mine/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 | Last modified: | 2024-05-08 | 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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