7MFH
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![BU of 7mfh by Molmil](/molmil-images/mine/7mfh) | Crystal structure of BIO-32546 bound mouse Autotaxin | Descriptor: | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-04-09 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546. Acs Med.Chem.Lett., 12, 2021
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7MU7
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![BU of 7mu7 by Molmil](/molmil-images/mine/7mu7) | Ask1 bound to compound 3 | Descriptor: | 1,2-ETHANEDIOL, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Chodaparambil, J.V, Marcotte, D.J. | Deposit date: | 2021-05-14 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo To Be Published
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1ZLA
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![BU of 1zla by Molmil](/molmil-images/mine/1zla) | X-ray Structure of a Kaposi's sarcoma herpesvirus LANA peptide bound to the nucleosomal core | Descriptor: | Histone H4, Palindromic 146bp Human alpha-Satellite DNA fragment, Xenopus laevis-like histone H2A, ... | Authors: | Chodaparambil, J.V, Barbera, A.J, Kaye, K.M, Luger, K. | Deposit date: | 2005-05-05 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The nucleosomal surface as a docking station for Kaposi's sarcoma herpesvirus LANA. Science, 311, 2006
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4OM2
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![BU of 4om2 by Molmil](/molmil-images/mine/4om2) | |
4OM3
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![BU of 4om3 by Molmil](/molmil-images/mine/4om3) | |
6VRF
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![BU of 6vrf by Molmil](/molmil-images/mine/6vrf) | ADP bound TTBK2 kinase domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Chodaparambil, J.V, Marcotte, D.J. | Deposit date: | 2020-02-07 | Release date: | 2020-06-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms. Cell Mol Neurobiol, 41, 2021
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7SXJ
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![BU of 7sxj by Molmil](/molmil-images/mine/7sxj) | BIO-2895 (BRD0705) bound GSK3beta-axin complex | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-11-23 | Release date: | 2023-06-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7SXG
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![BU of 7sxg by Molmil](/molmil-images/mine/7sxg) | BIO-8546 bound GSK3alpha-axin complex | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-11-23 | Release date: | 2023-06-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7SXF
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![BU of 7sxf by Molmil](/molmil-images/mine/7sxf) | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-11-23 | Release date: | 2023-06-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7SXH
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![BU of 7sxh by Molmil](/molmil-images/mine/7sxh) | BIO-8546 bound GSK3beta-axin complex | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-11-23 | Release date: | 2023-06-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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6VRE
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![BU of 6vre by Molmil](/molmil-images/mine/6vre) | Structure of ASK1 bound to BIO-1772961 | Descriptor: | 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5 | Authors: | Chodaparambil, J.V, Marcotte, D.J. | Deposit date: | 2020-02-07 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors. Acs Med.Chem.Lett., 11, 2020
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6U0K
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![BU of 6u0k by Molmil](/molmil-images/mine/6u0k) | TTBK2 kinase domain in complex with Compound 1 | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, GLYCEROL, PHOSPHATE ION, ... | Authors: | Marcotte, D.J, Chodaparambil, J.V. | Deposit date: | 2019-08-14 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor Acta Crystallogr.,Sect.F, 76, 2020
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6OHO
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![BU of 6oho by Molmil](/molmil-images/mine/6oho) | Structure of human Phospholipase D2 catalytic domain | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, Phospholipase D2, ... | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2019-04-06 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020
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6OHR
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![BU of 6ohr by Molmil](/molmil-images/mine/6ohr) | |
6BFI
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![BU of 6bfi by Molmil](/molmil-images/mine/6bfi) | |
6OHQ
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![BU of 6ohq by Molmil](/molmil-images/mine/6ohq) | |
6OHP
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![BU of 6ohp by Molmil](/molmil-images/mine/6ohp) | |
6OHS
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![BU of 6ohs by Molmil](/molmil-images/mine/6ohs) | |
6OHM
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![BU of 6ohm by Molmil](/molmil-images/mine/6ohm) | |
7SVP
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![BU of 7svp by Molmil](/molmil-images/mine/7svp) | |
8TX0
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![BU of 8tx0 by Molmil](/molmil-images/mine/8tx0) | IRAK4 in complex with compound | Descriptor: | 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, SODIUM ION, ... | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-08-21 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of BIO-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor for the Treatment of Neuroinflammation. J.Med.Chem., 67, 2024
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8TVN
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![BU of 8tvn by Molmil](/molmil-images/mine/8tvn) | IRAK4 in complex with compound 23 | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-08-18 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8TVM
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![BU of 8tvm by Molmil](/molmil-images/mine/8tvm) | IRAK4 in complex with compound 24 | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-08-18 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8UCB
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![BU of 8ucb by Molmil](/molmil-images/mine/8ucb) | IRAK4 in complex with compound 8 | Descriptor: | 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-09-26 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke. J.Med.Chem., 67, 2024
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8UCC
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![BU of 8ucc by Molmil](/molmil-images/mine/8ucc) | IRAK4 in complex with compound 20 | Descriptor: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-09-26 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke. J.Med.Chem., 67, 2024
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