5I1Q
 
 | | Second bromodomain of TAF1 bound to a pyrrolopyridone compound | | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Tang, Y, Poy, F, Bellon, S.F. | | Deposit date: | 2016-01-09 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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3I6M
 | | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-piperidinopropyl-galanthamine | | Descriptor: | (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lamba, D, Bartolucci, C. | | Deposit date: | 2009-07-07 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J.Med.Chem., 53, 2010
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4YVC
 | | ROCK 1 bound to thiazole inhibitor | | Descriptor: | 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-03-19 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
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4Z22
 | | structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A | | Descriptor: | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2 | | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | | Deposit date: | 2015-03-28 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.
J.Med.Chem., 59, 2016
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5EWD
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3K5C
 | | Human BACE-1 complex with NB-216 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-03-02 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application.
Bioorg.Med.Chem.Lett., 20, 2010
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5BML
 | | ROCK 1 bound to a pyridine thiazole inhibitor | | Descriptor: | N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-05-22 | | Release date: | 2015-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
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3BWJ
 | | Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034 | | Descriptor: | (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide, cAMP-dependent protein kinase, alpha-catalytic subunit | | Authors: | Lavogina, D, Koenig, N, Uri, A, Bossemeyer, D. | | Deposit date: | 2008-01-09 | | Release date: | 2009-02-03 | | Last modified: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analysis of ARC-type inhibitor (ARC-1034) binding to protein kinase A catalytic subunit and rational design of bisubstrate analogue inhibitors of basophilic protein kinases.
J.Med.Chem., 52, 2009
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6TEI
 | | Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the 2-aminothiazole-type inhibitor 17 | | Descriptor: | 3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | | Deposit date: | 2019-11-12 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.756 Å) | | Cite: | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2.
J.Med.Chem., 63, 2020
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4TY7
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2P3T
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7WMO
 | | A novel chemical derivative(92) of THRB agonist | | Descriptor: | 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WML
 | | A novel chemical derivative(85) of THRB agonist | | Descriptor: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMJ
 | | A novel chemical derivative(71) of THRB agonist | | Descriptor: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMH
 | | A novel chemical derivative(56) of THRB agonist | | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WLX
 | | A novel chemical derivative(53) of THRB agonist | | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMG
 | | A novel chemical derivative(52) of THRB agonist | | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMN
 | | A novel chemical derivative(89) of THRB agonist | | Descriptor: | 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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2QBR
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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2QBQ
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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2QBP
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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5D9L
 | | Rsk2 N-terminal Kinase in Complex with bis-phenol pyrazole | | Descriptor: | 4,4'-(1H-pyrazole-3,4-diyl)diphenol, GLYCEROL, Ribosomal protein S6 kinase alpha-3 | | Authors: | Appleton, B.A. | | Deposit date: | 2015-08-18 | | Release date: | 2015-09-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Potent and Selective RSK Inhibitors as Biological Probes.
J.Med.Chem., 58, 2015
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2QBS
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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1JNQ
 | | LIPOXYGENASE-3 (SOYBEAN) COMPLEX WITH EPIGALLOCATHECHIN (EGC) | | Descriptor: | 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL, FE (II) ION, lipoxygenase-3 | | Authors: | Zhou, K, Skrzypczak-Jankun, E, Jankun, J. | | Deposit date: | 2001-07-24 | | Release date: | 2003-06-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition of lipoxygenase by (-)-epigallocatechin gallate: X-ray analysis at 2.1 A reveals degradation of EGCG
and shows soybean LOX-3 complex with EGC instead.
INT.J.MOL.MED., 12, 2003
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3PI5
 | | Crystal Structure of Human Beta Secretase in Complex with BFG356 | | Descriptor: | (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2010-11-05 | | Release date: | 2011-03-23 | | Last modified: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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