7O0L
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![BU of 7o0l by Molmil](/molmil-images/mine/7o0l) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093) | Descriptor: | 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | Deposit date: | 2021-03-26 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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6Q4A
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![BU of 6q4a by Molmil](/molmil-images/mine/6q4a) | CDK2 in complex with FragLite14 | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4I
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![BU of 6q4i by Molmil](/molmil-images/mine/6q4i) | CDK2 in complex with FragLite35 | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4C
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![BU of 6q4c by Molmil](/molmil-images/mine/6q4c) | CDK2 in complex with FragLite16 | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4F
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![BU of 6q4f by Molmil](/molmil-images/mine/6q4f) | CDK2 in complex with FragLite32 | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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7K13
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![BU of 7k13 by Molmil](/molmil-images/mine/7k13) | ACMSD in complex with diflunisal derivative 14 | Descriptor: | 2-amino-3-carboxymuconate 6-semialdehyde decarboxylase, 2-hydroxy-5-(thiophen-3-yl)benzoic acid, ZINC ION | Authors: | Yang, Y, Liu, A. | Deposit date: | 2020-09-07 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway. J.Med.Chem., 64, 2021
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6Q4E
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![BU of 6q4e by Molmil](/molmil-images/mine/6q4e) | CDK2 in complex with FragLite33 | Descriptor: | 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4K
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![BU of 6q4k by Molmil](/molmil-images/mine/6q4k) | CDK2 in complex with FragLite38 | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4D
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![BU of 6q4d by Molmil](/molmil-images/mine/6q4d) | CDK2 in complex with FragLite31 | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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7Z0N
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![BU of 7z0n by Molmil](/molmil-images/mine/7z0n) | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | Authors: | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | Deposit date: | 2022-02-23 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators. J.Med.Chem., 65, 2022
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6O94
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![BU of 6o94 by Molmil](/molmil-images/mine/6o94) | Structure of the IRAK4 kinase domain with compound 17 | Descriptor: | CALCIUM ION, Interleukin-1 receptor-associated kinase 4, N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | Deposit date: | 2019-03-13 | Release date: | 2019-05-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
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4FXO
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7VRE
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![BU of 7vre by Molmil](/molmil-images/mine/7vre) | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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7VRA
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![BU of 7vra by Molmil](/molmil-images/mine/7vra) | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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6U77
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![BU of 6u77 by Molmil](/molmil-images/mine/6u77) | yGsy2p in complex with small molecule | Descriptor: | 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol, 6-O-phosphono-alpha-D-glucopyranose, Glycogen [starch] synthase isoform 2 | Authors: | Tang, B, Hurley, T.D. | Deposit date: | 2019-08-31 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery and Development of Small-Molecule Inhibitors of Glycogen Synthase. J.Med.Chem., 63, 2020
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5AHG
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![BU of 5ahg by Molmil](/molmil-images/mine/5ahg) | Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | Descriptor: | ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-02-06 | Release date: | 2015-08-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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6WML
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![BU of 6wml by Molmil](/molmil-images/mine/6wml) | Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod) | Descriptor: | (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | Authors: | Appleby, T.C, Perry, J.K, Mish, M, Villasenor, A.G, Mackman, R.L. | Deposit date: | 2020-04-21 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B. J.Med.Chem., 63, 2020
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4AX9
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![BU of 4ax9 by Molmil](/molmil-images/mine/4ax9) | Human thrombin complexed with Napsagatran, RO0466240 | Descriptor: | 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K, Spinelli, S, Cambillau, C. | Deposit date: | 2012-06-11 | Release date: | 2012-06-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors. J.Med.Chem., 37, 1994
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6Y6D
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![BU of 6y6d by Molmil](/molmil-images/mine/6y6d) | Tubulin-7-Aminonoscapine complex | Descriptor: | (3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Oliva, M.A, Prota, A.E, Rodriguez-Salarichs, J, Gu, W, Bennani, Y.L, Jimenez-Barbero, J, Canales, A, Steinmetz, M.O, Diaz, J.F. | Deposit date: | 2020-02-26 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis of Noscapine Activation for Tubulin Binding. J.Med.Chem., 63, 2020
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6S1X
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![BU of 6s1x by Molmil](/molmil-images/mine/6s1x) | |
5AFZ
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![BU of 5afz by Molmil](/molmil-images/mine/5afz) | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-01-27 | Release date: | 2015-08-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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7JY1
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![BU of 7jy1 by Molmil](/molmil-images/mine/7jy1) | Structure of HbA with compound 19 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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8QJS
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![BU of 8qjs by Molmil](/molmil-images/mine/8qjs) | VHL/Elongin B/Elongin C complex with compound 155 | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.191 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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8QJT
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![BU of 8qjt by Molmil](/molmil-images/mine/8qjt) | BRM (SMARCA2) Bromodomain in complex with ligand 10 | Descriptor: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.568 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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5CJ6
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![BU of 5cj6 by Molmil](/molmil-images/mine/5cj6) | Crystal Structure of a Selective Androgen Receptor Modulator Bound to the Ligand Binding Domain of the Human Androgen Receptor | Descriptor: | 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile, Androgen receptor, small peptide | Authors: | Luz, J.G, Saeed, A, Wang, Y. | Deposit date: | 2015-07-14 | Release date: | 2016-01-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | 2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy. J.Med.Chem., 59, 2016
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