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5EHO
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BU of 5eho by Molmil
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
5AP1
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BU of 5ap1 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, DUAL SPECIFICITY PROTEIN KINASE TTK, GLYCEROL, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AP0
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BU of 5ap0 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 1,2-ETHANEDIOL, 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE, DIMETHYL SULFOXIDE, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AR0
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BU of 5ar0 by Molmil
HSP72 with adenosine-derived inhibitor
Descriptor: (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K.
Deposit date:2015-09-22
Release date:2016-05-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70.
J.Med.Chem., 59, 2016
5AP3
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BU of 5ap3 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AP4
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BU of 5ap4 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AP2
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BU of 5ap2 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: DUAL SPECIFICITY PROTEIN KINASE TTK, ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AQZ
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BU of 5aqz by Molmil
HSP72 with adenosine-derived inhibitor
Descriptor: 1,2-ETHANEDIOL, HEAT SHOCK 70 KDA PROTEIN 1A, SANGIVAMYCIN
Authors:Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K.
Deposit date:2015-09-22
Release date:2016-05-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70.
J.Med.Chem., 59, 2016
5AP5
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BU of 5ap5 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: (2-hydroxyethoxy)acetaldehyde, 1,2-ETHANEDIOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
2C8W
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BU of 2c8w by Molmil
thrombin inhibitors
Descriptor: (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ...
Authors:Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8X
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BU of 2c8x by Molmil
thrombin inhibitors
Descriptor: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ...
Authors:Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8Y
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BU of 2c8y by Molmil
thrombin inhibitors
Descriptor: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ...
Authors:Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C90
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BU of 2c90 by Molmil
thrombin inhibitors
Descriptor: 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ...
Authors:Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8Z
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BU of 2c8z by Molmil
thrombin inhibitors
Descriptor: 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ...
Authors:Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C93
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BU of 2c93 by Molmil
thrombin inhibitors
Descriptor: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ...
Authors:Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
Deposit date:2005-12-09
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
4BHZ
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BU of 4bhz by Molmil
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
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)
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
4BI0
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BU of 4bi0 by Molmil
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
4A9U
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BU of 4a9u by Molmil
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
4A9R
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BU of 4a9r by Molmil
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
4A9T
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BU of 4a9t by Molmil
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
4BI1
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BU of 4bi1 by Molmil
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 (2.7 Å)
Cite:Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
J.Chem.Inf.Model, 53, 2013
4A9S
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BU of 4a9s by Molmil
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
4BDJ
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BU of 4bdj by Molmil
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
4BDK
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BU of 4bdk by Molmil
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

225681

數據於2024-10-02公開中

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