1TC0
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![BU of 1tc0 by Molmil](/molmil-images/mine/1tc0) | Ligand Induced Conformational Shifts in the N-terminal Domain of GRP94, Open Conformation Complexed with the physiological partner ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Endoplasmin, MAGNESIUM ION, ... | Authors: | Gewirth, D.T, Immormino, R.M, Dollins, D.E, Shaffer, P.L, Walker, M.A, Soldano, K.L. | Deposit date: | 2004-05-20 | Release date: | 2004-08-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ligand-induced Conformational Shift in the N-terminal Domain of GRP94, an Hsp90 Chaperone. J.Biol.Chem., 279, 2004
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1TC6
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![BU of 1tc6 by Molmil](/molmil-images/mine/1tc6) | Ligand Induced Conformational Shift in the N-terminal Domain of GRP94, Open Conformation ADP-Complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Endoplasmin, MAGNESIUM ION, ... | Authors: | Gewirth, D.T, Immormino, R.M, Dollins, D.E, Shaffer, P.L, Walker, M.A, Soldano, K.L. | Deposit date: | 2004-05-20 | Release date: | 2004-08-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Ligand-induced Conformational Shift in the N-terminal Domain of GRP94, an Hsp90 Chaperone. J.Biol.Chem., 279, 2004
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8E76
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![BU of 8e76 by Molmil](/molmil-images/mine/8e76) | Cryo-EM structure of Apo form ME3 | Descriptor: | NADP-dependent malic enzyme, mitochondrial | Authors: | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | Deposit date: | 2022-08-23 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.51 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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8E8O
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![BU of 8e8o by Molmil](/molmil-images/mine/8e8o) | Cryo-EM structure of human ME3 in the presence of citrate | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, mitochondrial | Authors: | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | Deposit date: | 2022-08-25 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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8E78
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![BU of 8e78 by Molmil](/molmil-images/mine/8e78) | Cryo-EM structure of human ME3 in the presence of citrate | Descriptor: | NADP-dependent malic enzyme, mitochondrial | Authors: | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | Deposit date: | 2022-08-23 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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8GIH
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![BU of 8gih by Molmil](/molmil-images/mine/8gih) | Structure of Hepatitis B Virus Capsid Y132A mutant in complex with Compound 24 | Descriptor: | (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide, CHLORIDE ION, Capsid protein | Authors: | Shaffer, P.L. | Deposit date: | 2023-03-14 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Diazepinone HBV capsid assembly modulators. Bioorg Med Chem Lett, 72, 2022
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6E3Z
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![BU of 6e3z by Molmil](/molmil-images/mine/6e3z) | Structure of Bace-1 in complex with Ligand 8 | Descriptor: | Beta-secretase 1, N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide | Authors: | Shaffer, P.L. | Deposit date: | 2018-07-16 | Release date: | 2019-09-11 | Last modified: | 2020-03-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and Chemical Development of JNJ-50138803, a Clinical Candidate BACE1 Inhibitor Acs Symp.Ser., 1307, 2020
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9BKM
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![BU of 9bkm by Molmil](/molmil-images/mine/9bkm) | DHODH in complex with Ligand 10 | Descriptor: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Shaffer, P.L. | Deposit date: | 2024-04-29 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML. J.Med.Chem., 2024
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8VHL
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![BU of 8vhl by Molmil](/molmil-images/mine/8vhl) | Structure of DHODH in Complex with Ligand 17 | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Shaffer, P.L. | Deposit date: | 2024-01-02 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8VHM
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![BU of 8vhm by Molmil](/molmil-images/mine/8vhm) | Structure of DHODH in Complex with Fragment 2 | Descriptor: | ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Shaffer, P.L. | Deposit date: | 2024-01-02 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors. Acs Med.Chem.Lett., 15, 2024
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9BKN
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![BU of 9bkn by Molmil](/molmil-images/mine/9bkn) | DHODH in complex with Ligand 16 | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Shaffer, P.L. | Deposit date: | 2024-04-29 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML. J.Med.Chem., 2024
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9BKO
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![BU of 9bko by Molmil](/molmil-images/mine/9bko) | DHODH in complex with Ligand 26 | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Shaffer, P.L. | Deposit date: | 2024-04-29 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML. J.Med.Chem., 2024
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9BJM
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![BU of 9bjm by Molmil](/molmil-images/mine/9bjm) | Crystal Structure of Inhibitor 5c in Complex with Prefusion RSV F Glycoprotein | Descriptor: | 1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one, Prefusion RSV F (DS-CAV1),Envelope glycoprotein | Authors: | Shaffer, P.L, Milligan, C, Abeywickrema, P. | Deposit date: | 2024-04-25 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Spiro-Azetidine Oxindoles as Long-Acting Injectables for Pre-Exposure Prophylaxis against Respiratory Syncytial Virus Infections. J.Med.Chem., 2024
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7K2U
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![BU of 7k2u by Molmil](/molmil-images/mine/7k2u) | DHODH IN COMPLEX WITH LIGAND 13 | Descriptor: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-09-09 | Release date: | 2020-10-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar. Bioorg.Med.Chem.Lett., 30, 2020
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7KHS
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![BU of 7khs by Molmil](/molmil-images/mine/7khs) | OgOGA IN COMPLEX WITH LIGAND 55 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-10-21 | Release date: | 2020-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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7KHV
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![BU of 7khv by Molmil](/molmil-images/mine/7khv) | CpOGA IN COMPLEX WITH LIGAND 54 | Descriptor: | CALCIUM ION, CHLORIDE ION, N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-10-22 | Release date: | 2020-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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4WT2
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![BU of 4wt2 by Molmil](/molmil-images/mine/4wt2) | Co-crystal Structure of MDM2 in Complex with AM-7209 | Descriptor: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-10-30 | Release date: | 2014-12-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction. J.Med.Chem., 57, 2014
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4JWR
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![BU of 4jwr by Molmil](/molmil-images/mine/4jwr) | |
7V18
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![BU of 7v18 by Molmil](/molmil-images/mine/7v18) | Factor XIa in Complex with Compound 3f | Descriptor: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.732 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V14
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![BU of 7v14 by Molmil](/molmil-images/mine/7v14) | Factor XIa in Complex with Compound 2h | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Cedervall, P, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V17
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![BU of 7v17 by Molmil](/molmil-images/mine/7v17) | Factor XIa in Complex with Compound 2k | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.522 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V13
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![BU of 7v13 by Molmil](/molmil-images/mine/7v13) | Factor XIa in Complex with Compound 2g | Descriptor: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.589 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V12
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![BU of 7v12 by Molmil](/molmil-images/mine/7v12) | Factor XIa in Complex with Compound 2f | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V0Z
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![BU of 7v0z by Molmil](/molmil-images/mine/7v0z) | Factor XIa in Complex with Compound 2a | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V16
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![BU of 7v16 by Molmil](/molmil-images/mine/7v16) | Factor XIa in Complex with Compound 2j | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.505 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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