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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4B7T
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![BU of 4b7t by Molmil](/molmil-images/mine/4b7t) | Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Leucettine L4 | Descriptor: | (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one, AXIN-1, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Oberholzer, A.E, Pearl, L.H. | Deposit date: | 2012-08-22 | Release date: | 2013-01-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.772 Å) | Cite: | Selectivity, Cocrystal Structures, and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B. J.Med.Chem., 55, 2012
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6LJN
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4ORM
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![BU of 4orm by Molmil](/molmil-images/mine/4orm) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine) | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | Authors: | Deng, X, Phillips, M.A. | Deposit date: | 2014-02-11 | Release date: | 2014-06-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors. J.Med.Chem., 57, 2014
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4OG6
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![BU of 4og6 by Molmil](/molmil-images/mine/4og6) | Human menin with bound inhibitor MIV-4 | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OVZ
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4OG7
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![BU of 4og7 by Molmil](/molmil-images/mine/4og7) | Human menin with bound inhibitor MIV-7 | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | Deposit date: | 2014-01-15 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
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5H21
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![BU of 5h21 by Molmil](/molmil-images/mine/5h21) | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2016-10-13 | Release date: | 2017-07-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay. Medchemcomm, 8, 2017
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6LJK
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4P4C
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![BU of 4p4c by Molmil](/molmil-images/mine/4p4c) | Human EphA3 Kinase domain in complex with quinoxaline derivatives | Descriptor: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-03-12 | Release date: | 2014-08-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
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4P7E
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![BU of 4p7e by Molmil](/molmil-images/mine/4p7e) | Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 | Descriptor: | N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide, Tyrosine-protein kinase JAK2 | Authors: | Menet, C.C.J, Fletcher, S, Van Lommen, G, Geney, R, Blanc, J, Smits, K, Jouannigot, N, van der Aar, E.M, Clement-Lacroix, P, Lepescheux, L, Galien, R, Vayssiere, B, Nelles, L, Christophe, T, Brys, R, Uhring, M, Ciesielski, F, Van Rompaey, L. | Deposit date: | 2014-03-27 | Release date: | 2014-11-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Triazolopyridines as Selective JAK1 Inhibitors: From Hit Identification to GLPG0634. J.Med.Chem., 57, 2014
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4PS3
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5KX8
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![BU of 5kx8 by Molmil](/molmil-images/mine/5kx8) | Irak4-inhibitor co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-17 | Last modified: | 2016-08-24 | Method: | X-RAY DIFFRACTION (2.671 Å) | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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4WQ6
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![BU of 4wq6 by Molmil](/molmil-images/mine/4wq6) | The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21) | Descriptor: | 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Li, D, Wang, W. | Deposit date: | 2014-10-21 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility. Bioorg.Med.Chem.Lett., 25, 2015
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4WSY
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4WT6
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4WRS
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3VW9
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![BU of 3vw9 by Molmil](/molmil-images/mine/3vw9) | Human Glyoxalase I with an N-hydroxypyridone inhibitor | Descriptor: | 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, ... | Authors: | Fukami, T.A, Irie, M, Matsuura, T. | Deposit date: | 2012-08-10 | Release date: | 2012-12-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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5KX7
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![BU of 5kx7 by Molmil](/molmil-images/mine/5kx7) | Irak4-inhibitor co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-17 | Last modified: | 2016-08-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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4RIU
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4RIV
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![BU of 4riv by Molmil](/molmil-images/mine/4riv) | A Carbonic Anhydrase IX Mimic in Complex with Saccharin | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mahon, B.P, McKenna, R. | Deposit date: | 2014-10-07 | Release date: | 2015-02-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors. Bioorg.Med.Chem., 23, 2015
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8TAD
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![BU of 8tad by Molmil](/molmil-images/mine/8tad) | RTA in complex with inhibitor RUNT-206 | Descriptor: | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, NONAETHYLENE GLYCOL, ... | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-27 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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8T9V
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![BU of 8t9v by Molmil](/molmil-images/mine/8t9v) | RTA-RUNT-59 complex structure | Descriptor: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, NONAETHYLENE GLYCOL, Ricin | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-26 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.945 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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8TAB
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![BU of 8tab by Molmil](/molmil-images/mine/8tab) | RTA-PD00589 | Descriptor: | 1,2-ETHANEDIOL, 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, ... | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-27 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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4XUA
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![BU of 4xua by Molmil](/molmil-images/mine/4xua) | Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-01-25 | Release date: | 2015-03-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B. J.Med.Chem., 58, 2015
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