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2BRB
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BU of 2brb by Molmil
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
2BRM
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BU of 2brm by Molmil
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
2BRG
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BU of 2brg by Molmil
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
2BRO
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BU of 2bro by Molmil
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
2BR1
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BU of 2br1 by Molmil
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
2BRN
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BU of 2brn by Molmil
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
2BRH
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BU of 2brh by Molmil
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
2C3J
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BU of 2c3j by Molmil
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
2C3L
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BU of 2c3l by Molmil
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
2C3K
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BU of 2c3k by Molmil
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
2CGU
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BU of 2cgu by Molmil
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
2CGW
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BU of 2cgw by Molmil
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
2CGX
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BU of 2cgx by Molmil
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
2CGV
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BU of 2cgv by Molmil
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
5DLS
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BU of 5dls by Molmil
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
2UWD
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BU of 2uwd by Molmil
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
3NLB
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BU of 3nlb by Molmil
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
4FCR
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BU of 4fcr by Molmil
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
4FCQ
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BU of 4fcq by Molmil
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
4FCP
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BU of 4fcp by Molmil
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
2LQO
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BU of 2lqo by Molmil
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: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
2LQQ
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BU of 2lqq by Molmil
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
3FZK
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BU of 3fzk by Molmil
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
3FZL
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BU of 3fzl by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, 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 (2.2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZM
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BU of 3fzm by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le, 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 (2.3 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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