2PIO
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![BU of 2pio by Molmil](/molmil-images/mine/2pio) | Androgen receptor LBD with small molecule | Descriptor: | 2-METHYL-1H-INDOLE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ... | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. | Deposit date: | 2007-04-13 | Release date: | 2007-09-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2PKL
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![BU of 2pkl by Molmil](/molmil-images/mine/2pkl) | Androgen receptor LBD with small molecule | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, ARA70 peptide, Androgen receptor, ... | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Guy, K.R, Webb, P, Fletterick, R.J. | Deposit date: | 2007-04-17 | Release date: | 2007-09-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2PIQ
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![BU of 2piq by Molmil](/molmil-images/mine/2piq) | androgen receptor LBD with small molecule | Descriptor: | 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ... | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. | Deposit date: | 2007-04-13 | Release date: | 2007-09-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2PIV
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![BU of 2piv by Molmil](/molmil-images/mine/2piv) | Androgen receptor with small molecule | Descriptor: | 3,5,3'TRIIODOTHYRONINE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ... | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. | Deposit date: | 2007-04-13 | Release date: | 2007-09-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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5DLS
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![BU of 5dls by Molmil](/molmil-images/mine/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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4OJ4
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![BU of 4oj4 by Molmil](/molmil-images/mine/4oj4) | |
4NQA
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![BU of 4nqa by Molmil](/molmil-images/mine/4nqa) | Crystal structure of liganded hRXR-alpha/hLXR-beta heterodimer on DNA | Descriptor: | (9cis)-retinoic acid, 5'-D(*TP*AP*AP*GP*GP*TP*CP*AP*CP*TP*TP*CP*AP*GP*GP*TP*CP*A)-3', 5'-D(*TP*AP*TP*GP*AP*CP*CP*TP*GP*AP*AP*GP*TP*GP*AP*CP*CP*T)-3', ... | Authors: | Lou, X.H, Toresson, G, Benod, C, Suh, J.H, Phillips, K.J, Webb, P, Gustafsson, J.A. | Deposit date: | 2013-11-24 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.102 Å) | Cite: | Structure of the retinoid X receptor alpha-liver X receptor beta (RXR alpha-LXR beta ) heterodimer on DNA. Nat.Struct.Mol.Biol., 21, 2014
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2PIN
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![BU of 2pin by Molmil](/molmil-images/mine/2pin) | Thyroid receptor beta in complex with inhibitor | Descriptor: | 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE, SULFATE ION, Thyroid hormone receptor beta-1, ... | Authors: | Estebanez-Perpina, E, Jouravel, N, Baxter, J.D, Guy, L.R, Webb, P, Fletterick, R.J. | Deposit date: | 2007-04-13 | Release date: | 2008-02-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural insight into the mode of action of a direct inhibitor of coregulator binding to the thyroid hormone receptor. Mol.Endocrinol., 21, 2007
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3GWS
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![BU of 3gws by Molmil](/molmil-images/mine/3gws) | Crystal Structure of T3-Bound Thyroid Hormone Receptor | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Thyroid hormone receptor beta | Authors: | Nascimento, A.S, Dias, S.M.G, Nunes, F.M, Aparicio, R, Polikarpov, I, Baxter, J.D, Webb, P. | Deposit date: | 2009-04-01 | Release date: | 2009-04-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural rearrangements in the thyroid hormone receptor hinge domain and their putative role in the receptor function J.Mol.Biol., 360, 2006
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4XUH
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![BU of 4xuh by Molmil](/molmil-images/mine/4xuh) | PPARgamma ligand binding domain in complex with sulindac sulfide | Descriptor: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Puhl, A.C, Polikaporv, I, Webb, P. | Deposit date: | 2015-01-25 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Mechanisms of peroxisome proliferator activated receptor gamma regulation by non-steroidal anti-inflammatory drugs. Nucl Recept Signal, 13, 2015
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4XUM
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![BU of 4xum by Molmil](/molmil-images/mine/4xum) | |
1XZX
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![BU of 1xzx by Molmil](/molmil-images/mine/1xzx) | Thyroxine-Thyroid Hormone Receptor Interactions | Descriptor: | 3,5,3'TRIIODOTHYRONINE, CACODYLATE ION, Thyroid hormone receptor beta-1 | Authors: | Sandler, B, Webb, P, Apriletti, J.W, Huber, B.R, Togashi, M, Cunha Lima, S.T, Juric, S, Nilsson, S, Wagner, R, Fletterick, R.J, Baxter, J.D. | Deposit date: | 2004-11-12 | Release date: | 2004-12-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Thyroxine-thyroid hormone receptor interactions. J.Biol.Chem., 279, 2004
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1Y0X
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![BU of 1y0x by Molmil](/molmil-images/mine/1y0x) | Thyroxine-Thyroid Hormone Receptor Interactions | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, CACODYLATE ION, Thyroid hormone receptor beta-1 | Authors: | Sandler, B, Webb, P, Apriletti, J.W, Huber, B.R, Togashi, M, Cunha Lima, S.T, Juric, S, Nilsson, S, Wagner, R, Fletterick, R.J, Baxter, J.D. | Deposit date: | 2004-11-16 | Release date: | 2004-12-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Thyroxine-thyroid hormone receptor interactions. J.Biol.Chem., 279, 2004
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3T03
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![BU of 3t03 by Molmil](/molmil-images/mine/3t03) | Crystal structure of PPAR gamma ligand binding domain in complex with a novel partial agonist GQ-16 | Descriptor: | (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Rajagopalan, S, Webb, P, Baxter, J.D, Brennan, R.G, Phillips, K.J. | Deposit date: | 2011-07-19 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | GQ-16, a novel peroxisome proliferator-activated receptor (PPAR gamma) ligand, promotes insulin sensitization without weight gain. J.Biol.Chem., 287, 2012
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4FCQ
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![BU of 4fcq by Molmil](/molmil-images/mine/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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4FCR
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![BU of 4fcr by Molmil](/molmil-images/mine/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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1Q4X
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![BU of 1q4x by Molmil](/molmil-images/mine/1q4x) | Crystal Structure of Human Thyroid Hormone Receptor beta LBD in complex with specific agonist GC-24 | Descriptor: | Thyroid hormone receptor beta-1, [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID | Authors: | Borngraeber, S, Budny, M.J, Chiellini, G, Cunha-Lima, S.T, Togashi, M, Webb, P, Baxter, J.D, Scanlan, T.S, Fletterick, R.J. | Deposit date: | 2003-08-04 | Release date: | 2004-02-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Ligand selectivity by seeking hydrophobicity in thyroid hormone receptor. Proc.Natl.Acad.Sci.USA, 100, 2003
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4FCP
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![BU of 4fcp by Molmil](/molmil-images/mine/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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4LNW
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![BU of 4lnw by Molmil](/molmil-images/mine/4lnw) | Crystal structure of TR-alpha bound to T3 in a second site | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Thyroid hormone receptor alpha | Authors: | Puhl, A.C, Aparicio, R, Polikarpov, I. | Deposit date: | 2013-07-12 | Release date: | 2014-03-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of a new hormone-binding site on the surface of thyroid hormone receptor. Mol.Endocrinol., 28, 2014
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4LNX
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![BU of 4lnx by Molmil](/molmil-images/mine/4lnx) | Crystal structure of TR-alpha bound to T4 in a second site | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, 3,5,3'TRIIODOTHYRONINE, Thyroid hormone receptor alpha | Authors: | Puhl, A.C, Aparicio, R, Polikarpov, I. | Deposit date: | 2013-07-12 | Release date: | 2014-03-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Identification of a new hormone-binding site on the surface of thyroid hormone receptor. Mol.Endocrinol., 28, 2014
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4BCR
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![BU of 4bcr by Molmil](/molmil-images/mine/4bcr) | Structure of PPARalpha in complex with WY14643 | Descriptor: | 1,2-ETHANEDIOL, 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR ALPHA | Authors: | Bernardes, A, Muniz, J.R.C, Polikarpov, I. | Deposit date: | 2012-10-02 | Release date: | 2013-05-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.497 Å) | Cite: | Molecular Mechanism of Peroxisome Proliferator-Activated Receptor Alpha Activation by Wy14643: A New Mode of Ligand Recognition and Receptor Stabilization J.Mol.Biol., 425, 2013
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5M4N
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![BU of 5m4n by Molmil](/molmil-images/mine/5m4n) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4K
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![BU of 5m4k by Molmil](/molmil-images/mine/5m4k) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4H
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![BU of 5m4h by Molmil](/molmil-images/mine/5m4h) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4M
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![BU of 5m4m by Molmil](/molmil-images/mine/5m4m) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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