8W42
 
 | | X-ray crystal structure of V30M-TTR in complex with resveratrol | | Descriptor: | RESVERATROL, SODIUM ION, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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8W44
 | | X-ray crystal structure of V30M-TTR in complex with oxyresveratrol | | Descriptor: | SODIUM ION, Transthyretin, trans-oxyresveratrol | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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8W46
 | | X-ray crystal structure of V30M-TTR in complex with pterostilbene | | Descriptor: | Pterostilbene, SODIUM ION, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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8W48
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6HM0
 | | Crystal structure of human BRD9 bromodomain in complex with a PROTAC | | Descriptor: | (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 9 | | Authors: | Hughes, S.J, Zoppi, V, Ciulli, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7.
J.Med.Chem., 62, 2019
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6JK6
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 2-8-s2 | | Descriptor: | 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide, Chitotriosidase-1 | | Authors: | Jiang, X, Yang, Q. | | Deposit date: | 2019-02-27 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.571 Å) | | Cite: | A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
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5DKR
 | | Crystal Structure of Calcium-loaded S100B bound to SBi29 | | Descriptor: | 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | | Deposit date: | 2015-09-03 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.742 Å) | | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
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8W43
 | | X-ray crystal structure of V30M-TTR in complex with piceatannol | | Descriptor: | PICEATANNOL, SODIUM ION, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.302 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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8W45
 | | X-ray crystal structure of V30M-TTR in complex with pinostilbene | | Descriptor: | 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol, SODIUM ION, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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8W47
 | | X-ray crystal structure of V30M-TTR in complex with isorhapontigenin | | Descriptor: | 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol, SODIUM ION, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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6T9C
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6JJR
 | | Crystal structure of human chitotriosidase-1 (hChit1) catalytic domain in complex with compound 2-8-14 | | Descriptor: | 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide, Chitotriosidase-1 | | Authors: | Jiang, X, Yang, Q. | | Deposit date: | 2019-02-26 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.834 Å) | | Cite: | A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
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5DKQ
 | | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | | Deposit date: | 2015-09-03 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
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6UL5
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | | Deposit date: | 2019-10-06 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
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4ZZO
 | | Human ERK2 in complex with an irreversible inhibitor | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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7T0P
 | | JAK2 JH2 IN COMPLEX WITH JAK315 | | Descriptor: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-11-30 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.
J.Med.Chem., 65, 2022
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4ZZN
 | | Human ERK2 in complex with an inhibitor | | Descriptor: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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4ZZM
 | | Human ERK2 in complex with an irreversible inhibitor | | Descriptor: | 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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6V79
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2376 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide, Hdac6 protein, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-12-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03951526 Å) | | Cite: | Harnessing the Role of HDAC6 in Idiopathic Pulmonary Fibrosis: Design, Synthesis, Structural Analysis, and Biological Evaluation of Potent Inhibitors.
J.Med.Chem., 64, 2021
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6TBE
 | | LC3A in complex with (3R,4S,5R,6R)-5-hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-isopentylbenzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate | | Descriptor: | 1,2-ETHANEDIOL, Microtubule-associated proteins 1A/1B light chain 3A, NOVOBIOCIN | | Authors: | Kramer, J.S, Pogoryelov, D, Hartmann, M, Chaikuad, A, Proschak, E. | | Deposit date: | 2019-11-01 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67008042 Å) | | Cite: | Demonstrating Ligandability of the LC3A and LC3B Adapter Interface.
J.Med.Chem., 64, 2021
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5CJF
 | | The crystal structure of the human carbonic anhydrase XIV in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor. | | Descriptor: | 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 14, GLYCEROL, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2015-07-14 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
J.Med.Chem., 58, 2015
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5E2R
 | | The crystal structure of the human carbonic anhydrase II in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor | | Descriptor: | 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2015-10-01 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
J.Med.Chem., 58, 2015
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5HRV
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-ethylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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7KAA
 | | NMR solution structures of tirasemtiv drug bound to a fast skeletal troponin C-troponin I complex | | Descriptor: | 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol, CALCIUM ION, Troponin C, ... | | Authors: | Mercier, P, Li, M.X, Hartman, J.J, Sykes, B.D. | | Deposit date: | 2020-09-30 | | Release date: | 2021-03-24 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Basis of Tirasemtiv Activation of Fast Skeletal Muscle.
J.Med.Chem., 64, 2021
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6SDS
 | | HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A SULFONAMIDE INHIBITOR | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | | Authors: | Alterio, V, De Simone, G, Esposito, D. | | Deposit date: | 2019-07-29 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
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