2WIH
 
 | | STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-05-13 | | Release date: | 2009-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
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7QZU
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 47 | | Descriptor: | (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2022-01-31 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.964 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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1XO2
 | | Crystal structure of a human cyclin-dependent kinase 6 complex with a flavonol inhibitor, fisetin | | Descriptor: | 3,7,3',4'-TETRAHYDROXYFLAVONE, Cell division protein kinase 6, Cyclin | | Authors: | Lu, H.S, Chang, D.J, Baratte, B, Meijer, L, Schulze-Gahmen, U. | | Deposit date: | 2004-10-05 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of a Human Cyclin-Dependent Kinase 6 Complex with a Flavonol Inhibitor, Fisetin.
J.Med.Chem., 48, 2005
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1TL8
 | | Human DNA topoisomerase I (70 kDa) in complex with the indenoisoquinoline AI-III-52 and covalent complex with a 22 base pair DNA duplex | | Descriptor: | 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM, 5'-D(*(TPC)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ... | | Authors: | Ioanoviciu, A, Antony, S, Pommier, Y, Staker, B.L, Stewart, L, Cushman, M. | | Deposit date: | 2004-06-09 | | Release date: | 2005-06-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Synthesis and Mechanism of Action Studies of a Series of Norindenoisoquinoline Topoisomerase I Poisons Reveal an Inhibitor with a Flipped Orientation in the Ternary DNA-Enzyme-Inhibitor Complex As Determined by X-ray Crystallographic Analysis
J.Med.Chem., 48, 2005
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4BTX
 | | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, CALCIUM ION, ... | | Authors: | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | | Deposit date: | 2013-06-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode.
J.Med.Chem., 56, 2013
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4A28
 | | Eg5-2 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, MAGNESIUM ION | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2011-09-22 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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4B7B
 | | Eg5-3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CADMIUM ION, CALCIUM ION, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2012-08-17 | | Release date: | 2013-07-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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4AZ0
 | | crystal structure of cathepsin a, complexed with 8a. | | Descriptor: | (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | | Deposit date: | 2012-06-22 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A.
J.Med.Chem., 55, 2012
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4AZ3
 | | crystal structure of cathepsin a, complexed with 15a | | Descriptor: | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | | Deposit date: | 2012-06-22 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A.
J.Med.Chem., 55, 2012
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4A1Z
 | | Eg5-1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, MAGNESIUM ION, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2011-09-20 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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4TY1
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3I4B
 | | Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor | | Descriptor: | Glycogen synthase kinase-3 beta, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide | | Authors: | Ter Haar, E. | | Deposit date: | 2009-07-01 | | Release date: | 2010-01-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
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2WG2
 | | NON-AGED CONJUGATE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE WITH SOMAN (ALTERNATIVE REFINEMENT) | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sanson, B, Nachon, F, Colletier, J.P, Froment, M.T, Toker, L, Greenblatt, H.M, Sussman, J.L, Ashani, Y, Masson, P, Silman, I, Weik, M. | | Deposit date: | 2009-04-15 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime.
J.Med.Chem., 52, 2009
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4U44
 | | MAP4K4 in complex with inhibitor (compound 16) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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1HV7
 | | PORCINE PANCREATIC ELASTASE COMPLEXED WITH GW311616A | | Descriptor: | ELASTASE 1, N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE, SULFATE ION | | Authors: | Skarzynski, T, Singh, O.M. | | Deposit date: | 2001-01-08 | | Release date: | 2001-01-17 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The discovery of a potent, intracellular, orally bioavailable, long duration inhibitor of human neutrophil elastase--GW311616A a development candidate
Bioorg.Med.Chem.Lett., 11, 2001
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4U43
 | | MAP4K4 in complex with inhibitor (compound 6) | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 4, N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4AS7
 | | Eg5 complex 1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2012-04-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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1FZZ
 | | THE CRYSTAL STRUCTURE OF THE COMPLEX OF NON-PEPTIDIC INHIBITOR ONO-6818 AND PORCINE PANCREATIC ELASTASE. | | Descriptor: | 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE, ELASTASE 1 | | Authors: | Odagaki, Y, Ohmoto, K, Matsuoka, S, Hamanaka, N, Nakai, H, Toda, M, Katsuya, Y. | | Deposit date: | 2000-10-04 | | Release date: | 2001-10-04 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | The crystal structure of the complex of non-peptidic inhibitor of human neutrophil elastase ONO-6818 and porcine pancreatic elastase.
Bioorg.Med.Chem., 9, 2001
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4CDF
 | | Human DPP1 in complex with (2S,4S)-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)-4-hydroxy-piperidine-2-carboxamide | | Descriptor: | (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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4PP9
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2RG8
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4PPC
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4PPB
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3VBD
 | | Complex of human carbonic anhydrase II with 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide | | Descriptor: | 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Mader, P, Brynda, J, Rezacova, P. | | Deposit date: | 2012-01-02 | | Release date: | 2012-04-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Synthesis, Structure-Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitors.
J.Med.Chem., 55, 2012
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5J7Q
 | | Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative | | Descriptor: | 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Robertson, M.J, Jorgensen, W.L. | | Deposit date: | 2016-04-06 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Irregularities in enzyme assays: The case of macrophage migration inhibitory factor.
Bioorg.Med.Chem.Lett., 26, 2016
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