2C1A
 
 | | Structure of cAMP-dependent protein kinase complexed with Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino) ethyl)amide | | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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2BT0
 | | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | | Deposit date: | 2005-05-24 | | Release date: | 2005-06-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
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2BSM
 | | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | | Descriptor: | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | | Deposit date: | 2005-05-23 | | Release date: | 2005-06-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
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2C1B
 | | Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline | | Descriptor: | (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE, CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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2VCJ
 | | 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
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2VCI
 | | 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
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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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2A4F
 | | Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains. | | Descriptor: | (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE, Pol polyprotein | | Authors: | Zhao, C, Sham, H, Sun, M, Lin, S, Stoll, V, Stewart, K.D, Mo, H, Vasavanonda, S, Saldivar, A, McDonald, E. | | Deposit date: | 2005-06-28 | | Release date: | 2005-09-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
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5MHQ
 | | CCT068127 in complex with CDK2 | | Descriptor: | (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol, Cyclin-dependent kinase 2 | | Authors: | Whittaker, S.R, Barlow, C, Martin, M.P, Mancusi, C, Wagner, S, Barrie, E, te Poele, R, Sharp, S, Brown, N, Wilson, S, Clarke, P, Walton, M.I, MacDonald, E, Blagg, J, Noble, M.E.M, Garrett, M.D, Workman, P. | | Deposit date: | 2016-11-25 | | Release date: | 2017-12-20 | | Last modified: | 2018-03-14 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular profiling and combinatorial activity of CCT068127: a potent CDK2 and CDK9 inhibitor.
Mol Oncol, 12, 2018
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1HXW
 | | HIV-1 PROTEASE DIMER COMPLEXED WITH A-84538 | | Descriptor: | HIV-1 PROTEASE, RITONAVIR | | Authors: | Park, C.H, Nienaber, V, Kong, X.P. | | Deposit date: | 1997-01-24 | | Release date: | 1998-02-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans.
Proc.Natl.Acad.Sci.USA, 92, 1995
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1PRO
 | | HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881 | | Descriptor: | (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE, HIV-1 PROTEASE | | Authors: | Park, C.H, Kong, X.P, Dealwis, C.G. | | Deposit date: | 1995-07-18 | | Release date: | 1996-08-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
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2BRC
 | | 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
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2BRE
 | | 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
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1N49
 | | Viability of a Drug-Resistant HIV-1 Protease Variant: Structural Insights for Better Anti-Viral Therapy | | Descriptor: | Protease, RITONAVIR | | Authors: | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | Deposit date: | 2002-10-30 | | Release date: | 2003-01-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Viability of a Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variant:
Structural Insights for Better Antiviral Therapy
J.VIROL., 77, 2003
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2X6E
 | | Aurora-A bound to an inhibitor | | Descriptor: | 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-02-17 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
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2XNG
 | | Structure of Aurora-A bound to a selective imidazopyrazine inhibitor | | Descriptor: | N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-08-02 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
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2XNE
 | | Structure of Aurora-A bound to an imidazopyrazine inhibitor | | Descriptor: | 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-08-02 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
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2X6D
 | | Aurora-A bound to an inhibitor | | Descriptor: | 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-02-17 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.796 Å) | | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
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