8E2M
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![BU of 8e2m by Molmil](/molmil-images/mine/8e2m) | Bruton's tyrosine kinase (BTK) with compound 13 | Descriptor: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | Authors: | Alexander, R, Milligan, C.M. | Deposit date: | 2022-08-15 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 65, 2022
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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 | Last modified: | 2024-07-24 | 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., 67, 2024
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6CVH
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![BU of 6cvh by Molmil](/molmil-images/mine/6cvh) | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | Descriptor: | Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | Authors: | Spurlino, J, Milligan, C. | Deposit date: | 2018-03-28 | Release date: | 2018-04-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t. Bioorg. Med. Chem. Lett., 28, 2018
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7K7L
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![BU of 7k7l by Molmil](/molmil-images/mine/7k7l) | |
7K7Z
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![BU of 7k7z by Molmil](/molmil-images/mine/7k7z) | |
6NAD
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6VSW
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![BU of 6vsw by Molmil](/molmil-images/mine/6vsw) | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt | Descriptor: | 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C | Authors: | Spurlino, J, Milligan, C. | Deposit date: | 2020-02-12 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.202 Å) | Cite: | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t. Bioorg.Med.Chem.Lett., 30, 2020
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5UE3
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![BU of 5ue3 by Molmil](/molmil-images/mine/5ue3) | proMMP-9desFnII | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem., 292, 2017
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5UE4
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![BU of 5ue4 by Molmil](/molmil-images/mine/5ue4) | proMMP-9desFnII complexed to JNJ0966 INHIBITOR | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem., 292, 2017
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2ZA5
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![BU of 2za5 by Molmil](/molmil-images/mine/2za5) | Crystal Structure of human tryptase with potent non-peptide inhibitor | Descriptor: | (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone, Tryptase beta 2 | Authors: | Spurlino, J.C, Barnakov, S.A, Lewandowski, F, Milligan, C. | Deposit date: | 2007-10-02 | Release date: | 2008-02-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives Bioorg.Med.Chem.Lett., 18, 2008
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2ZEC
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![BU of 2zec by Molmil](/molmil-images/mine/2zec) | Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase | Descriptor: | 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine, Tryptase beta 2 | Authors: | Spurlino, J.C, Lewandowski, F, Milligan, C. | Deposit date: | 2007-12-08 | Release date: | 2008-12-09 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.059 Å) | Cite: | Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives Bioorg.Med.Chem.Lett., 18, 2008
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2ZEB
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![BU of 2zeb by Molmil](/molmil-images/mine/2zeb) | Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase | Descriptor: | 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine, Tryptase beta 2 | Authors: | Spurlino, J.C, Lewandowski, F, Milligan, C. | Deposit date: | 2007-12-08 | Release date: | 2008-12-09 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives Bioorg.Med.Chem.Lett., 18, 2008
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5C37
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![BU of 5c37 by Molmil](/molmil-images/mine/5c37) | Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor | Descriptor: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ... | Authors: | Schubert, C, Milligan, C.M, Vo, K, Grasberger, B. | Deposit date: | 2015-06-17 | Release date: | 2016-06-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy. Bioorg.Med.Chem.Lett., 28, 2018
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8VXF
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![BU of 8vxf by Molmil](/molmil-images/mine/8vxf) | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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8VXD
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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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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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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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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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7V11
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![BU of 7v11 by Molmil](/molmil-images/mine/7v11) | Factor XIa in Complex with Compound 2e | 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-methyl-pyridin-2-amine, 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 (1.472 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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7V15
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![BU of 7v15 by Molmil](/molmil-images/mine/7v15) | Factor XIa in Complex with Compound 2i | 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]-4-methyl-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 (1.679 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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7V10
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![BU of 7v10 by Molmil](/molmil-images/mine/7v10) | Factor XIa in Complex with Compound 2d | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[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]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 (1.798 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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