2YM6
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![BU of 2ym6 by Molmil](/molmil-images/mine/2ym6) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | Deposit date: | 2011-06-06 | Release date: | 2012-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing. J.Med.Chem., 54, 2011
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2YM5
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![BU of 2ym5 by Molmil](/molmil-images/mine/2ym5) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL, 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | Deposit date: | 2011-06-06 | Release date: | 2012-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing. J.Med.Chem., 54, 2011
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2YM3
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![BU of 2ym3 by Molmil](/molmil-images/mine/2ym3) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1,2-ETHANEDIOL, ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | Deposit date: | 2011-06-06 | Release date: | 2012-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.007 Å) | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing. J.Med.Chem., 54, 2011
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2YM8
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![BU of 2ym8 by Molmil](/molmil-images/mine/2ym8) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE, 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | Deposit date: | 2011-06-06 | Release date: | 2012-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing. J.Med.Chem., 54, 2011
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2YM4
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![BU of 2ym4 by Molmil](/molmil-images/mine/2ym4) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1, ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | Deposit date: | 2011-06-06 | Release date: | 2012-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing. J.Med.Chem., 54, 2011
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4C4G
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![BU of 4c4g by Molmil](/molmil-images/mine/4c4g) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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4C4I
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![BU of 4c4i by Molmil](/molmil-images/mine/4c4i) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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4C4J
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![BU of 4c4j by Molmil](/molmil-images/mine/4c4j) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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4AXA
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![BU of 4axa by Molmil](/molmil-images/mine/4axa) | Structure of PKA-PKB chimera complexed with (1S)-2-amino-1-(4- chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethan-1-ol | Descriptor: | (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Authors: | Davies, T.G, Yap, T.A, Walton, M.I, Grimshaw, K.M, tePoele, R.H, Eve, P.D, Valenti, M.R, deHavenBrandon, A.K, Martins, V, Zetterlund, A, Heaton, S.P, Heinzmann, K, Jones, P.S, Feltell, R.E, Reule, M, Woodhead, S.J, Lyons, J.F, Raynaud, F.I, Eccles, S.A, Workman, P, Thompson, N.T, Garrett, M.D. | Deposit date: | 2012-06-12 | Release date: | 2012-07-25 | Last modified: | 2013-02-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | At13148 is a Novel, Oral Multi-Agc Kinase Inhibitor with Potent Pharmacodynamic and Antitumor Activity. Clin.Cancer Res., 18, 2012
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4C4F
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![BU of 4c4f by Molmil](/molmil-images/mine/4c4f) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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4C4H
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![BU of 4c4h by Molmil](/molmil-images/mine/4c4h) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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4C4E
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![BU of 4c4e by Molmil](/molmil-images/mine/4c4e) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, ... | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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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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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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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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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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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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2WI1
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![BU of 2wi1 by Molmil](/molmil-images/mine/2wi1) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2WI5
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![BU of 2wi5 by Molmil](/molmil-images/mine/2wi5) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2WI3
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![BU of 2wi3 by Molmil](/molmil-images/mine/2wi3) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN, HSP 90-ALPHA, ... | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2WI7
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![BU of 2wi7 by Molmil](/molmil-images/mine/2wi7) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2WI2
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![BU of 2wi2 by Molmil](/molmil-images/mine/2wi2) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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