8VEY
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![BU of 8vey by Molmil](/molmil-images/mine/8vey) | Crystal structure of PRMT5:MEP50 in complex with MTA and TNG908 | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | Authors: | Whittington, D.A. | Deposit date: | 2023-12-20 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers. J.Med.Chem., 67, 2024
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8VET
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8VEU
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8VEW
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![BU of 8vew by Molmil](/molmil-images/mine/8vew) | Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 24 | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Whittington, D.A. | Deposit date: | 2023-12-20 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers. J.Med.Chem., 67, 2024
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8VEO
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![BU of 8veo by Molmil](/molmil-images/mine/8veo) | Crystal structure of PRMT5:MEP50 in complex with MTA | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Whittington, D.A. | Deposit date: | 2023-12-20 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers. J.Med.Chem., 67, 2024
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8UV0
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8IDH
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![BU of 8idh by Molmil](/molmil-images/mine/8idh) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-13 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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8JJB
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![BU of 8jjb by Molmil](/molmil-images/mine/8jjb) | Crystal structure of T2R-TTL-Y61 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yang, J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents. Eur.J.Med.Chem., 268, 2024
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8JJC
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![BU of 8jjc by Molmil](/molmil-images/mine/8jjc) | Tubulin-Y62 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine, CALCIUM ION, ... | Authors: | Yang, J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents. Eur.J.Med.Chem., 268, 2024
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6YPW
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![BU of 6ypw by Molmil](/molmil-images/mine/6ypw) | Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide | Descriptor: | 4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2020-04-16 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors. J.Med.Chem., 64, 2021
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6SUK
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![BU of 6suk by Molmil](/molmil-images/mine/6suk) | Crystal structure of Neprilysin in complex with Omapatrilat. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cozier, G.E, Acharya, K.R, Sharma, U. | Deposit date: | 2019-09-15 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme. J.Med.Chem., 63, 2020
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6SVY
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![BU of 6svy by Molmil](/molmil-images/mine/6svy) | Crystal structure of Neprilysin in complex with Sampatrilat-ASP. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neprilysin, Sampatrilat-Asp, ... | Authors: | Cozier, G.E, Acharya, K.R, Sharma, U. | Deposit date: | 2019-09-19 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme. J.Med.Chem., 63, 2020
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4X3V
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![BU of 4x3v by Molmil](/molmil-images/mine/4x3v) | Crystal structure of human ribonucleotide reductase 1 bound to inhibitor | Descriptor: | N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine, Ribonucleoside-diphosphate reductase large subunit, THYMIDINE-5'-TRIPHOSPHATE | Authors: | Dealwis, C.G, Ahmad, M.F, Alam, I. | Deposit date: | 2014-12-01 | Release date: | 2015-11-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Identification of Non-nucleoside Human Ribonucleotide Reductase Modulators. J.Med.Chem., 58, 2015
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7SAN
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![BU of 7san by Molmil](/molmil-images/mine/7san) | Crystal structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | Descriptor: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | Authors: | Guddat, L.W, Keough, D.T. | Deposit date: | 2021-09-22 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58155513 Å) | Cite: | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases. J.Med.Chem., 65, 2022
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6XOG
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![BU of 6xog by Molmil](/molmil-images/mine/6xog) | Structure of SUMO1-ML786519 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOH
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![BU of 6xoh by Molmil](/molmil-images/mine/6xoh) | Structure of SUMO1-ML00789344 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.226 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOI
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![BU of 6xoi by Molmil](/molmil-images/mine/6xoi) | Structure of SUMO1-ML00752641 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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7AV1
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![BU of 7av1 by Molmil](/molmil-images/mine/7av1) | LTA4 hydrolase in complex with fragment2 | Descriptor: | 2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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8FJV
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![BU of 8fjv by Molmil](/molmil-images/mine/8fjv) | Human GAR transformylase in complex with GAR substrate and AGF362 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
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8FJX
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![BU of 8fjx by Molmil](/molmil-images/mine/8fjx) | Human GAR transformylase in complex with GAR substrate and AGF320 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
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8FJY
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![BU of 8fjy by Molmil](/molmil-images/mine/8fjy) | Human GAR transformylase in complex with GAR substrate and AGF291 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
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8FJW
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![BU of 8fjw by Molmil](/molmil-images/mine/8fjw) | Human GAR transformylase in complex with GAR substrate and AGF347 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
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8USS
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![BU of 8uss by Molmil](/molmil-images/mine/8uss) | IL17A complexed to Compound 7 | Descriptor: | 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, Interleukin-17A | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
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8USR
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![BU of 8usr by Molmil](/molmil-images/mine/8usr) | IL17A homodimer complexed to Compound 23 | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
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6YE2
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