6ZUN
| Crystal Structure of Thrombin in complex with compound20a | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.793 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUX
| Crystal Structure of Thrombin in complex with compound42a | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUG
| Crystal Structure of Thrombin in complex with compound10 | Descriptor: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-22 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUU
| Crystal structure of Thrombin in complex with compound30 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-10-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV7
| Crystal Structure of Thrombin in complex with compound42b | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV8
| Crystal Structure of Thrombin in complex with compound51 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6T4A
| Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | Deposit date: | 2019-10-13 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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1Q2P
| SHV-1 class A beta-lactamase complexed with penem WAY185229 | Descriptor: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, beta-lactamase SHV-1 | Authors: | Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. | Deposit date: | 2003-07-25 | Release date: | 2004-09-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates J.Med.Chem., 47, 2004
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8D73
| Crystal Structure of EGFR LRTM with compound 7 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
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8D76
| Crystal Structure of EGFR LRTM with compound 24 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
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4RVK
| CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | Descriptor: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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4RVM
| CHK1 kinase domain with diazacarbazole compound 19 | Descriptor: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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4RVL
| CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | Descriptor: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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7P3V
| B-Raf V600E structure bound to a new inhibitor | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | Authors: | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | Deposit date: | 2021-07-08 | Release date: | 2021-11-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding. J.Med.Chem., 65, 2022
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6HSX
| Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-10-02 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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1Q2Q
| Enterobacter cloacae GC1 class C beta-lactamase complexed with penem WAY185229 | Descriptor: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, GLYCEROL, class C beta-lactamase | Authors: | Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. | Deposit date: | 2003-07-25 | Release date: | 2004-09-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates J.Med.Chem., 47, 2004
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8BZP
| JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-12-15 | Release date: | 2023-08-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem., 66, 2023
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7FHT
| Crystal structure of DYRK1A in complex with RD0448 | Descriptor: | (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T. | Deposit date: | 2021-07-30 | Release date: | 2022-03-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A. Eur.J.Med.Chem., 227, 2022
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6TPY
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6TPX
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6TQ2
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6TPZ
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2019-12-15 | Release date: | 2020-01-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.299 Å) | Cite: | Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
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6TQ1
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5E2K
| Crystal structure of human carbonic anhydrase II in complex with the 4-(3-aminophenyl)benzenesulfonamide inhibitor | Descriptor: | 3'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T. | Deposit date: | 2015-10-01 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies. J.Med.Chem., 59, 2016
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5E28
| Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor | Descriptor: | 4'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T. | Deposit date: | 2015-09-30 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies. J.Med.Chem., 59, 2016
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