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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
2VCJ
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BU of 2vcj by Molmil
4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Descriptor: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2VCI
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BU of 2vci by Molmil
4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Descriptor: 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2X39
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BU of 2x39 by Molmil
Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB
Descriptor: 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE
Authors:Davies, T.G, McHardy, T, Caldwell, J.J, Cheung, K.M, Hunter, L.J, Taylor, K, Rowlands, M, Ruddle, R, Henley, A, Brandon, A.D, Valenti, M, Fazal, L, Seavers, L, Raynaud, F.I, Eccles, S.A, Aherne, G.W, Garrett, M.D, Collins, I.
Deposit date:2010-01-22
Release date:2010-02-23
Last modified:2011-09-21
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
2XH5
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BU of 2xh5 by Molmil
Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB
Descriptor: 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE
Authors:Davies, T.G, McHardy, T, Caldwell, J.J, Cheung, K.M, Hunter, L.J, Taylor, K, Rowlands, M, Ruddle, R, Henley, A, Brandon, A.D, Valenti, M, Fazal, L, Seavers, L, Raynaud, F.I, Eccles, S.A, Aherne, G.W, Garrett, M.D, Collins, I.
Deposit date:2010-06-09
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
2BRC
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BU of 2brc by Molmil
Structure of a Hsp90 Inhibitor bound to the N-terminus of Yeast Hsp90.
Descriptor: 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
Authors:Roe, S.M, Pearl, L.H, Prodromou, C.
Deposit date:2005-05-04
Release date:2005-09-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
2BRE
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BU of 2bre by Molmil
STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.
Descriptor: 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
Authors:Roe, S.M, Pearl, L.H, Prodromou, C.
Deposit date:2005-05-04
Release date:2005-09-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
5F4N
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BU of 5f4n by Molmil
Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ...
Authors:Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A.
Deposit date:2015-12-03
Release date:2016-05-25
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
4A4X
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BU of 4a4x by Molmil
NEK2-EDE bound to CCT248662
Descriptor: 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2011-10-20
Release date:2012-04-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity.
J.Med.Chem., 55, 2012
5AP6
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BU of 5ap6 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.M, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AP7
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BU of 5ap7 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, MONOPOLAR SPINDLE KINASE 1, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.M, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
4AFE
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BU of 4afe by Molmil
Nek2 bound to hybrid compound 21
Descriptor: 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R.
Deposit date:2012-01-19
Release date:2012-04-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.597 Å)
Cite:Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity.
J.Med.Chem., 55, 2012
2XK8
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BU of 2xk8 by Molmil
Structure of Nek2 bound to aminopyrazine compound 15
Descriptor: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XK7
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BU of 2xk7 by Molmil
Structure of Nek2 bound to aminopyrazine compound 23
Descriptor: (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.992 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XKC
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BU of 2xkc by Molmil
Structure of Nek2 bound to aminopyrazine compound 14
Descriptor: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XKE
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BU of 2xke by Molmil
Structure of Nek2 bound to Aminipyrazine Compound 5
Descriptor: 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-11-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.203 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XKD
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BU of 2xkd by Molmil
Structure of Nek2 bound to aminopyrazine compound 12
Descriptor: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XK6
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BU of 2xk6 by Molmil
Structure of Nek2 bound to aminopyrazine compound 36
Descriptor: CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2, cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XK4
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BU of 2xk4 by Molmil
Structure of Nek2 bound to aminopyrazine compound 17
Descriptor: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XK3
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BU of 2xk3 by Molmil
Structure of Nek2 bound to Aminopyrazine compound 35
Descriptor: 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
2XKF
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Structure of Nek2 bound to aminopyrazine compound 2
Descriptor: 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Mas-Droux, C, Bayliss, R.
Deposit date:2010-07-07
Release date:2010-10-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010

217705

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