2WMV
| Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | Deposit date: | 2009-07-03 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.009 Å) | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. J.Med.Chem., 52, 2009
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2WMW
| Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | Deposit date: | 2009-07-03 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. J.Med.Chem., 52, 2009
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3ZO1
| The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors | Descriptor: | 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | Authors: | Allen, C.E, Chow, C.L, Caldwell, J.J, Westwood, I.M, van Montfort, R.L, Collins, I. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases. Bioorg. Med. Chem., 21, 2013
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3ZO4
| The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | Authors: | Allen, C.E, Chow, C.L, Caldwell, J.J, Westwood, I.M, van Montfort, R.L, Collins, I. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases. Bioorg. Med. Chem., 21, 2013
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3ZO2
| The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | Authors: | Allen, C.E, Chow, C.L, Caldwell, J.J, Westwood, I.M, van Montfort, R.L, Collins, I. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases. Bioorg. Med. Chem., 21, 2013
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3ZO3
| The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors | Descriptor: | 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | Authors: | Allen, C.E, Chow, C.L, Caldwell, J.J, Westwood, I.M, van Montfort, R.L, Collins, I. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases. Bioorg. Med. Chem., 21, 2013
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4A9S
| CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | Descriptor: | 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | Authors: | Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J. | Deposit date: | 2011-11-28 | Release date: | 2012-10-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography. Bioorg.Med.Chem., 20, 2012
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4A9R
| CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, NITRATE ION, ... | Authors: | Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J. | Deposit date: | 2011-11-28 | Release date: | 2012-10-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography Bioorg.Med.Chem., 20, 2012
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4A9U
| CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, CHLORIDE ION, ... | Authors: | Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J. | Deposit date: | 2011-11-28 | Release date: | 2012-10-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography Bioorg.Med.Chem., 20, 2012
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4A9T
| CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, ... | Authors: | Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J. | Deposit date: | 2011-11-28 | Release date: | 2012-10-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography. Bioorg.Med.Chem., 20, 2012
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4BI0
| Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 5H-pyrimido[5,4-b]indole, ... | Authors: | Langdon, S.R, Westwood, I.M, van Montfort, R.L.M, Brown, N, Blagg, J. | Deposit date: | 2013-04-09 | Release date: | 2013-05-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors. J.Chem.Inf.Model, 53, 2013
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4BDI
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BHZ
| Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Langdon, S.R, Westwood, I.M, van Montfort, R.L.M, Brown, N, Blagg, J. | Deposit date: | 2013-04-09 | Release date: | 2013-05-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors. J.Chem.Inf.Model, 53, 2013
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4BDD
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA, NITRATE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDC
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-(furan-2-ylmethyl)quinoxaline-6-carboxamide, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDF
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 5-METHYL-3-PHENYL-1H-PYRAZOLE, NITRATE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4B55
| Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols | Descriptor: | 3-hydroxy-1-phenylpropan-1-one, ARYLAMINE N-ACETYLTRANSFERASE NAT | Authors: | Abuhammad, A, Fullam, E, Lowe, E.D, Staunton, D, Kawamura, A, Westwood, I.M, Bhakta, S, Garner, A.C, Wilson, D.L, Seden, P.T, Davies, S.G, Russell, A.J, Garman, E.F, Sim, E. | Deposit date: | 2012-08-02 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Piperidinols that Show Anti-Tubercular Activity as Inhibitors of Arylamine N-Acetyltransferase: An Essential Enzyme for Mycobacterial Survival Inside Macrophages. Plos One, 7, 2012
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4BDK
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, CHECKPOINT KINASE 2, N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDE
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 6-METHYLQUINAZOLIN-4-AMINE, NITRATE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BI2
| Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Langdon, S.R, Westwood, I.M, van Montfort, R.L.M, Brown, N, Blagg, J. | Deposit date: | 2013-04-09 | Release date: | 2013-05-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors. J.Chem.Inf.Model, 53, 2013
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4BDJ
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDG
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDB
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol, NITRATE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDH
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BDA
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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