7NR8
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![BU of 7nr8 by Molmil](/molmil-images/mine/7nr8) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR5
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![BU of 7nr5 by Molmil](/molmil-images/mine/7nr5) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.766 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR3
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![BU of 7nr3 by Molmil](/molmil-images/mine/7nr3) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7O2V
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![BU of 7o2v by Molmil](/molmil-images/mine/7o2v) | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | Authors: | Garau, G. | Deposit date: | 2021-03-31 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile. Eur.J.Med.Chem., 226, 2021
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7O7J
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![BU of 7o7j by Molmil](/molmil-images/mine/7o7j) | Crystal structure of the human HIPK3 kinase domain bound to abemaciclib | Descriptor: | Homeodomain-interacting protein kinase 3, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine | Authors: | Kaltheuner, I.H, Anand, K, Geyer, M. | Deposit date: | 2021-04-13 | Release date: | 2021-11-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation. Nat Commun, 12, 2021
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7O7K
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![BU of 7o7k by Molmil](/molmil-images/mine/7o7k) | Crystal structure of the human DYRK1A kinase domain bound to abemaciclib | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kaltheuner, I.H, Anand, K, Geyer, M. | Deposit date: | 2021-04-13 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation. Nat Commun, 12, 2021
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7O7I
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![BU of 7o7i by Molmil](/molmil-images/mine/7o7i) | |
7NRB
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![BU of 7nrb by Molmil](/molmil-images/mine/7nrb) | Re-refinement of MK3-inhibitor complex | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | Authors: | Croll, T.I, Read, R.J. | Deposit date: | 2021-03-03 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol, 77, 2021
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7NRY
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![BU of 7nry by Molmil](/molmil-images/mine/7nry) | Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, CHLORIDE ION, MALONIC ACID, ... | Authors: | Croll, T.I, Read, R.J. | Deposit date: | 2021-03-04 | Release date: | 2022-02-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol, 77, 2021
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2FSM
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![BU of 2fsm by Molmil](/molmil-images/mine/2fsm) | |
3C0H
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![BU of 3c0h by Molmil](/molmil-images/mine/3c0h) | CASK CaM-Kinase Domain- AMPPNP complex, P1 form | Descriptor: | ADENOSINE MONOPHOSPHATE, Peripheral plasma membrane protein CASK | Authors: | Wahl, M.C. | Deposit date: | 2008-01-20 | Release date: | 2008-04-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | CASK Functions as a Mg2+-independent neurexin kinase Cell(Cambridge,Mass.), 133, 2008
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2FST
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![BU of 2fst by Molmil](/molmil-images/mine/2fst) | |
2GDO
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![BU of 2gdo by Molmil](/molmil-images/mine/2gdo) | 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors | Descriptor: | 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Le, V, Dove, J, Fang, E, Bussiere, D.E. | Deposit date: | 2006-03-16 | Release date: | 2007-03-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | 4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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3C0G
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![BU of 3c0g by Molmil](/molmil-images/mine/3c0g) | CASK CaM-Kinase Domain- 3'-AMP complex, P1 form | Descriptor: | Peripheral plasma membrane protein CASK, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate | Authors: | Wahl, M.C. | Deposit date: | 2008-01-20 | Release date: | 2008-04-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | CASK Functions as a Mg2+-independent neurexin kinase Cell(Cambridge,Mass.), 133, 2008
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3BV2
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![BU of 3bv2 by Molmil](/molmil-images/mine/3bv2) | Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30 | Descriptor: | 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2008-01-04 | Release date: | 2008-04-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2FYS
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![BU of 2fys by Molmil](/molmil-images/mine/2fys) | Crystal structure of Erk2 complex with KIM peptide derived from MKP3 | Descriptor: | Dual specificity protein phosphatase 6, Mitogen-activated protein kinase 1 | Authors: | Liu, S, Sun, J.P, Zhou, B, Zhang, Z.Y. | Deposit date: | 2006-02-08 | Release date: | 2006-04-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of docking interactions between ERK2 and MAP kinase phosphatase 3 Proc.Natl.Acad.Sci.Usa, 103, 2006
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3BQR
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![BU of 3bqr by Molmil](/molmil-images/mine/3bqr) | Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with an imidazo-pyridazine ligand | Descriptor: | 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid, Death-associated protein kinase 3, GLYCEROL, ... | Authors: | Filippakopoulos, P, Rellos, P, Fedorov, O, Niesen, F, Pike, A.C.W, Pilka, E.S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-12-20 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with an Imidazo-Pyridazine Ligand. To be Published
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2FSL
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![BU of 2fsl by Molmil](/molmil-images/mine/2fsl) | |
2FSO
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![BU of 2fso by Molmil](/molmil-images/mine/2fso) | |
3BV3
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![BU of 3bv3 by Molmil](/molmil-images/mine/3bv3) | Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2 | Descriptor: | 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2008-01-04 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2FUM
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![BU of 2fum by Molmil](/molmil-images/mine/2fum) | Catalytic domain of protein kinase PknB from Mycobacterium tuberculosis in complex with mitoxantrone | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, Probable serine/threonine-protein kinase pknB | Authors: | Wehenkel, A, Alzari, P.M. | Deposit date: | 2006-01-27 | Release date: | 2006-08-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | The structure of PknB in complex with mitoxantrone, an ATP-competitive inhibitor, suggests a mode of protein kinase regulation in mycobacteria Febs Lett., 580, 2006
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2FVD
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![BU of 2fvd by Molmil](/molmil-images/mine/2fvd) | Cyclin Dependent Kinase 2 (CDK2) with diaminopyrimidine inhibitor | Descriptor: | (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE, Cell division protein kinase 2 | Authors: | Crowther, R.L, Lukacs, C.M, Kammlott, R.U. | Deposit date: | 2006-01-30 | Release date: | 2006-10-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of [4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6- methoxyphenyl)methanone (R547), a potent and selective cyclin-dependent kinase inhibitor with significant in vivo antitumor activity. J.Med.Chem., 49, 2006
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2GFS
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![BU of 2gfs by Molmil](/molmil-images/mine/2gfs) | P38 Kinase Crystal Structure in complex with RO3201195 | Descriptor: | Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | Authors: | Harris, S.F, Bertrand, J, Villasenor, A. | Deposit date: | 2006-03-23 | Release date: | 2006-04-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase J.Med.Chem., 49, 2006
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3CGO
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![BU of 3cgo by Molmil](/molmil-images/mine/3cgo) | IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding | Descriptor: | 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide, Mitogen-activated protein kinase 10 | Authors: | Ceska, T.A, Platt, A, Fortunato, M, Dickson, K.M, Beevers, R. | Deposit date: | 2008-03-06 | Release date: | 2008-06-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding Bioorg.Med.Chem.Lett., 18, 2008
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2GHL
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![BU of 2ghl by Molmil](/molmil-images/mine/2ghl) | Mutant Mus Musculus P38 Kinase Domain in Complex with Inhibitor PG-874743 | Descriptor: | 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA, Mitogen-activated protein kinase 14 | Authors: | Walter, R.L, Mekel, M.J, Evdokimov, A.G, Pokross, M.E, Brugel, T.A. | Deposit date: | 2006-03-27 | Release date: | 2006-04-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Development of N-2,4-pyrimidine-N-phenyl-N'-phenyl ureas as inhibitors of tumor necrosis factor alpha (TNF-alpha) synthesis. Part 1. Bioorg.Med.Chem.Lett., 16, 2006
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