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4CFM
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BU of 4cfm by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
分子名称: 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2
著者Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
登録日2013-11-18
公開日2014-12-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
5OFW
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BU of 5ofw by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide
分子名称: 3-chloranyl-4-fluoranyl-benzamide, D-3-phosphoglycerate dehydrogenase
著者Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
登録日2017-07-11
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
4CFU
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BU of 4cfu by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
分子名称: 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ...
著者Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
登録日2013-11-19
公開日2014-12-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
1Z5L
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BU of 1z5l by Molmil
Structure of a highly potent short-chain galactosyl ceramide agonist bound to CD1D
分子名称: (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zajonc, D.M, Cantu, C, Mattner, J, Zhou, D, Savage, P.B, Bendelac, A, Wilson, I.A, Teyton, L.
登録日2005-03-18
公開日2005-07-19
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and function of a potent agonist for the semi-invariant natural killer T cell receptor.
Nat.Immunol., 6, 2005
4CFW
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Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
分子名称: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2
著者Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
登録日2013-11-19
公開日2013-12-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFN
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BU of 4cfn by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ...
著者Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
登録日2013-11-19
公開日2013-12-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4C4G
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BU of 4c4g by Molmil
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
著者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.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献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
5OFM
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BU of 5ofm by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
分子名称: 1-methylindol-5-amine, D-3-phosphoglycerate dehydrogenase
著者Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
登録日2017-07-11
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
To be published
4C4I
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BU of 4c4i by Molmil
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 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
著者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.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献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
4C4J
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BU of 4c4j by Molmil
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 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
著者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.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
2FIO
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BU of 2fio by Molmil
Phage phi29 transcription regulator p4-DNA complex
分子名称: DNA (41-MER), Late genes activator
著者Badia, D, Camacho, A, Perez-Lago, L, Escandon, C, Salas, M, Coll, M.
登録日2005-12-30
公開日2006-09-26
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The structure of phage phi29 transcription regulator p4-DNA complex reveals an N-hook motif for DNA
Mol.Cell, 22, 2006
2FIP
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BU of 2fip by Molmil
Phage phi29 transcription regulator p4
分子名称: Late genes activator
著者Badia, D, Camacho, A, Perez-Lago, L, Escandon, C, Salas, M, Coll, M.
登録日2005-12-30
公開日2006-09-26
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The structure of phage phi29 transcription regulator p4-DNA complex reveals an N-hook motif for DNA
Mol.Cell, 22, 2006
4BDF
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BU of 4bdf by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 5-METHYL-3-PHENYL-1H-PYRAZOLE, NITRATE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDI
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BU of 4bdi by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, CHLORIDE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDB
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol, NITRATE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDH
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDC
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, N-(furan-2-ylmethyl)quinoxaline-6-carboxamide, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDD
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA, NITRATE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDE
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BU of 4bde by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 6-METHYLQUINAZOLIN-4-AMINE, NITRATE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDJ
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDA
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDK
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, CHECKPOINT KINASE 2, N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDG
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ...
著者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.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4C4F
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
著者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.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献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
4C4H
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 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
著者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.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献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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