5F95
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![BU of 5f95 by Molmil](/molmil-images/mine/5f95) | Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | Deposit date: | 2015-12-09 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.525 Å) | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors. J.Med.Chem., 59, 2016
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5FG8
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5F4N
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![BU of 5f4n by Molmil](/molmil-images/mine/5f4n) | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | Deposit date: | 2015-12-03 | Release date: | 2016-05-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737). J.Med.Chem., 59, 2016
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5FP5
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![BU of 5fp5 by Molmil](/molmil-images/mine/5fp5) | Structure of cyclin-dependent kinase 2 with small-molecule ligand 4- fluorobenzoic acid (AT222) in an alternate binding site. | Descriptor: | 4-fluorobenzoic acid, ACETYL GROUP, CYCLIN-DEPENDENT KINASE 2 | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-27 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FP6
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![BU of 5fp6 by Molmil](/molmil-images/mine/5fp6) | Structure of cyclin-dependent kinase 2 with small-molecule ligand 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol (AT17833) in an alternate binding site. | Descriptor: | 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol, CYCLIN-DEPENDENT KINASE 2 | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-27 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FRI
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![BU of 5fri by Molmil](/molmil-images/mine/5fri) | ALK5 in complex witha an N-(4-anilino-2-pyridyl)acetamide inhibitor. | Descriptor: | 1,2-ETHANEDIOL, N-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide, TGF-BETA RECEPTOR TYPE-1 | Authors: | Goldberg, F.W, Daunt, P, Pearson, S.E, Greenwood, R, Debreczeni, J, Grist, M. | Deposit date: | 2015-12-17 | Release date: | 2016-07-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and optimisation of a series of N-(4-anilino-2-pyridyl)acetamide activin receptor-like kinase 1 (ALK1) inhibitors Med. Chem. Commun., 7, 2016
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5F94
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![BU of 5f94 by Molmil](/molmil-images/mine/5f94) | Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | Deposit date: | 2015-12-09 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors. J.Med.Chem., 59, 2016
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5EH0
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![BU of 5eh0 by Molmil](/molmil-images/mine/5eh0) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-27 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EOL
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5EI2
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![BU of 5ei2 by Molmil](/molmil-images/mine/5ei2) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EHL
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![BU of 5ehl by Molmil](/molmil-images/mine/5ehl) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-28 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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5EI6
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![BU of 5ei6 by Molmil](/molmil-images/mine/5ei6) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5DWR
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![BU of 5dwr by Molmil](/molmil-images/mine/5dwr) | Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | Descriptor: | N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | Deposit date: | 2015-09-22 | Release date: | 2015-11-11 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies. J.Med.Chem., 58, 2015
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5E8S
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![BU of 5e8s by Molmil](/molmil-images/mine/5e8s) | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (WT) | Descriptor: | TGF-beta receptor type-1 | Authors: | Sheriff, S. | Deposit date: | 2015-10-14 | Release date: | 2016-05-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity. Acta Crystallogr D Struct Biol, 72, 2016
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5E8Z
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5EHY
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![BU of 5ehy by Molmil](/molmil-images/mine/5ehy) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ... | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EI8
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![BU of 5ei8 by Molmil](/molmil-images/mine/5ei8) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EKO
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![BU of 5eko by Molmil](/molmil-images/mine/5eko) | Crystal structure of MAPK13 complex with inhibitor | Descriptor: | 3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide, Mitogen-activated protein kinase 13 | Authors: | Brett, T.J, Miller, C.A, Yurtsever, Z. | Deposit date: | 2015-11-03 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | First comprehensive structural and biophysical analysis of MAPK13 inhibitors targeting DFG-in and DFG-out binding modes. Biochim.Biophys.Acta, 1860, 2016
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5EHO
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![BU of 5eho by Molmil](/molmil-images/mine/5eho) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-28 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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5EKN
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![BU of 5ekn by Molmil](/molmil-images/mine/5ekn) | Crystal structure of MAPK13 complex with inhibitor | Descriptor: | 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea, Mitogen-activated protein kinase 13 | Authors: | Brett, T.J, Miller, C.A, Yurtsever, Z. | Deposit date: | 2015-11-03 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.594 Å) | Cite: | First comprehensive structural and biophysical analysis of MAPK13 inhibitors targeting DFG-in and DFG-out binding modes. Biochim.Biophys.Acta, 1860, 2016
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5G6V
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![BU of 5g6v by Molmil](/molmil-images/mine/5g6v) | Crystal structure of the PCTAIRE1 kinase in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, CYCLIN-DEPENDENT KINASE 16 | Authors: | Dixon-Clarke, S.E, Galan Bartual, S, Elkins, J, Savitsky, P, Kopec, J, Mackenzie, A, Tallant, C, Heroven, C, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2016-08-16 | Release date: | 2016-11-23 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16. Biochem.J., 474, 2017
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5G1X
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![BU of 5g1x by Molmil](/molmil-images/mine/5g1x) | Crystal structure of Aurora-A kinase in complex with N-Myc | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AURORA KINASE A, MAGNESIUM ION, ... | Authors: | Richards, M.W, Burgess, S.G, Bayliss, R. | Deposit date: | 2016-03-31 | Release date: | 2016-11-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural Basis of N-Myc Binding by Aurora-A and its Destabilization by Kinase Inhibitors Proc.Natl.Acad.Sci.USA, 113, 2016
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2J2I
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![BU of 2j2i by Molmil](/molmil-images/mine/2j2i) | Crystal Structure of the humab PIM1 in complex with LY333531 | Descriptor: | (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1, SULFATE ION | Authors: | Debreczeni, J.E, Bullock, A.N, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Weigelt, J, Knapp, S. | Deposit date: | 2006-08-16 | Release date: | 2007-02-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc. Natl. Acad. Sci. U.S.A., 104, 2007
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2J51
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![BU of 2j51 by Molmil](/molmil-images/mine/2j51) | Crystal structure of Human STE20-like kinase bound to 5-Amino-3-((4-(aminosulfonyl)phenyl)amino) -N-(2,6-difluorophenyl)-1H-1,2,4-triazole- 1-carbothioamide | Descriptor: | 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, STE20-LIKE SERINE/THREONINE-PROTEIN KINASE, ... | Authors: | Pike, A.C.W, Rellos, P, Fedorov, O, Keates, T, Salah, E, Savitsky, P, Papagrigoriou, E, Turnbull, A.P, Debreczeni, J.E, von Delft, F, Arrowsmith, C, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S. | Deposit date: | 2006-09-08 | Release date: | 2006-10-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J., 27, 2008
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2J9M
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![BU of 2j9m by Molmil](/molmil-images/mine/2j9m) | Crystal Structure of CDK2 in complex with Macrocyclic Aminopyrimidine | Descriptor: | 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Schaefer, M, Luecking, U, Siemeister, G, Briem, H, Krueger, M, Lienau, P, Jautelat, R. | Deposit date: | 2006-11-13 | Release date: | 2007-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Macrocyclic Aminopyrimidines as Multitarget Cdk and Vegf-R Inhibitors with Potent Antiproliferative Activities. Chemmedchem, 2, 2007
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