2BRG
 
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-05 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BR1
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-04-29 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRM
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRO
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRN
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2C3L
 | | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | | Descriptor: | 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | | Deposit date: | 2005-10-10 | | Release date: | 2005-11-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
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2BRH
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-05 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2C3K
 | | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | | Descriptor: | 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | | Deposit date: | 2005-10-10 | | Release date: | 2005-11-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
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2BRB
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-04 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2C3J
 | | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | | Descriptor: | DEBROMOHYMENIALDISINE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFITE ION | | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | | Deposit date: | 2005-10-10 | | Release date: | 2005-11-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
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2CGV
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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2CGW
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE), SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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2CGU
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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2CGX
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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3NLB
 | | Novel kinase profile highlights the temporal basis of context dependent checkpoint pathways to cell death | | Descriptor: | 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Massey, A.J, Borgognoni, J, Bentley, C, Foloppe, N, Fiumana, A, Walmsley, L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-05-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Context-dependent cell cycle checkpoint abrogation by a novel kinase inhibitor
Plos One, 5, 2010
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5DLS
 | | Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design | | Descriptor: | 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Massey, A.J, Stokes, S, Browne, H, Foloppe, N, Fiumana, A, Scrace, S, Fallowfield, M, Bedford, S, Webb, P, Baker, L.M, Christie, M, Drysdale, M.J, Wood, M. | | Deposit date: | 2015-09-07 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.
Oncotarget, 6, 2015
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2UWD
 | | Inhibition of the HSP90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole, isoxazole amide analogs | | Descriptor: | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ... | | Authors: | Sharp, S.Y, Prodromou, C, Boxall, K, Powers, M.V, Holmes, J.L, Box, G, Matthews, T.P, Cheung, K.M, Kalusa, A, James, K, Hayes, A, Hardcastle, A, Dymock, B, Brough, P.A, Barril, X, Cansfield, J.E, Wright, L.M, Surgenor, A, Foloppe, N, Aherne, W, Pearl, L, Jones, K, McDonald, E, Raynaud, F, Eccles, S, Drysdale, M, Workman, P. | | Deposit date: | 2007-03-20 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.
Mol. Cancer Ther., 6, 2007
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4FCQ
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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4FCP
 | | Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | | Authors: | Davies, N.G.M, Browne, H, Davies, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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4FCR
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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2LQO
 | | Mrx1 reduced | | Descriptor: | Putative glutaredoxin Rv3198.1/MT3292 | | Authors: | Buts, L, Van Laer, K, Messens, J. | | Deposit date: | 2012-03-10 | | Release date: | 2012-10-03 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.
Mol.Microbiol., 86, 2012
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2LQQ
 | | Oxidized Mrx1 | | Descriptor: | Putative glutaredoxin Rv3198.1/MT3292 | | Authors: | Buts, L, Van Laer, K, Messens, J. | | Deposit date: | 2012-03-11 | | Release date: | 2012-10-10 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.
Mol.Microbiol., 86, 2012
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3FZH
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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3FZF
 | | Crystal Structure of Hsc70/Bag1 in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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3FZK
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, ... | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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