7NUE
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![BU of 7nue by Molmil](/molmil-images/mine/7nue) | Crystal structure of mouse PRMT6 in complex with inhibitor EML736 | Descriptor: | Protein arginine N-methyltransferase 6, methyl 6-[5-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]pentylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-03-11 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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7NUD
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![BU of 7nud by Molmil](/molmil-images/mine/7nud) | Crystal structure of mouse PRMT6 in complex with inhibitor EML734 | Descriptor: | Protein arginine N-methyltransferase 6, methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-03-11 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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5JRS
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6TE5
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![BU of 6te5 by Molmil](/molmil-images/mine/6te5) | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound | Descriptor: | 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | Authors: | Gelardi, E.L.M, Garavaglia, S. | Deposit date: | 2019-11-11 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Imidazo[1,2- a ]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells. J.Med.Chem., 63, 2020
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6TCZ
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![BU of 6tcz by Molmil](/molmil-images/mine/6tcz) | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | Descriptor: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | Authors: | Srinivas, H. | Deposit date: | 2019-11-07 | Release date: | 2020-08-26 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases. J.Med.Chem., 63, 2020
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3WIZ
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![BU of 3wiz by Molmil](/molmil-images/mine/3wiz) | Crystal structure of Bcl-xL in complex with compound 10 | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Bcl-2-like protein 1, PHOSPHATE ION | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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6TD5
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![BU of 6td5 by Molmil](/molmil-images/mine/6td5) | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | Descriptor: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | Authors: | Srinivas, H. | Deposit date: | 2019-11-07 | Release date: | 2020-08-26 | Last modified: | 2020-10-21 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases. J.Med.Chem., 63, 2020
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6FTW
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![BU of 6ftw by Molmil](/molmil-images/mine/6ftw) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048 | Descriptor: | 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2018-02-24 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors. Bioorg.Med.Chem., 27, 2019
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4WHH
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7K7L
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7P2R
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![BU of 7p2r by Molmil](/molmil-images/mine/7p2r) | Crystal structure of mouse PRMT6 in complex with inhibitor EML980 | Descriptor: | Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE, methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-07-06 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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5LMB
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5JBQ
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7NXK
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![BU of 7nxk by Molmil](/molmil-images/mine/7nxk) | Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175 | Descriptor: | (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide, Cyclin-K, Cyclin-dependent kinase 12 | Authors: | Anand, K, Dust, S, Kaltheuner, I.H, Geyer, M. | Deposit date: | 2021-03-18 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221, 2021
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7YBO
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![BU of 7ybo by Molmil](/molmil-images/mine/7ybo) | Crystal structure of FGFR4 kinase domain with 10z | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | Deposit date: | 2022-06-29 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.307 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J.Med.Chem., 65, 2022
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7YC3
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![BU of 7yc3 by Molmil](/molmil-images/mine/7yc3) | Crystal structure of FGFR4 kinase domain with 10t | Descriptor: | 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide, Fibroblast growth factor receptor 4, GLYCEROL, ... | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | Deposit date: | 2022-06-30 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.987 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J.Med.Chem., 65, 2022
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7YC1
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![BU of 7yc1 by Molmil](/molmil-images/mine/7yc1) | Crystal structure of FGFR4 kinase domain with 10d | Descriptor: | Fibroblast growth factor receptor 4, GLYCEROL, SULFATE ION, ... | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | Deposit date: | 2022-06-30 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.535 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J.Med.Chem., 65, 2022
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7YBP
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![BU of 7ybp by Molmil](/molmil-images/mine/7ybp) | Crystal structure of FGFR4(V550L) kinase domain with 10z | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | Deposit date: | 2022-06-29 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.243 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J.Med.Chem., 65, 2022
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7YBX
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![BU of 7ybx by Molmil](/molmil-images/mine/7ybx) | Crystal structure of FGFR4(V550M) kinase domain with 10z | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | Deposit date: | 2022-06-30 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.233 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J.Med.Chem., 65, 2022
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5IBD
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3ZZE
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![BU of 3zze by Molmil](/molmil-images/mine/3zze) | Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide | Descriptor: | (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Deng, Y, Ryan, K, Cui, J.J. | Deposit date: | 2011-08-31 | Release date: | 2011-09-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
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6QYL
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![BU of 6qyl by Molmil](/molmil-images/mine/6qyl) | Structure of MBP-Mcl-1 in complex with compound 8a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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7K7Z
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8PMA
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![BU of 8pma by Molmil](/molmil-images/mine/8pma) | Crystal structure of human V30M transthyretin in complex with PITB (Pharmacokinetically Improved TTR Binder) | Descriptor: | (3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | Authors: | Varejao, N, Pinheiro, F, Pallares, I, Ventura, S, Reverter, D. | Deposit date: | 2023-06-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | PITB: A high affinity transthyretin aggregation inhibitor with optimal pharmacokinetic properties. Eur.J.Med.Chem., 261, 2023
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8PMO
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![BU of 8pmo by Molmil](/molmil-images/mine/8pmo) | Crystal structure of human V122I transthyretin in complex with PITB (Pharmacokinetically Improved TTR Binder) | Descriptor: | (3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | Authors: | Varejao, N, Pinheiro, F, Pallares, I, Ventura, S, Reverter, D. | Deposit date: | 2023-06-29 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | PITB: A high affinity transthyretin aggregation inhibitor with optimal pharmacokinetic properties. Eur.J.Med.Chem., 261, 2023
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