2EWP
 
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2F2C
 | | X-ray structure of human CDK6-Vcyclinwith the inhibitor aminopurvalanol | | Descriptor: | (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL, Cell division protein kinase 6, Cyclin homolog, ... | | Authors: | Schulze-Gahmen, U, Lu, H. | | Deposit date: | 2005-11-16 | | Release date: | 2006-06-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Toward understanding the structural basis of cyclin-dependent kinase 6 specific inhibition.
J.Med.Chem., 49, 2006
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2F71
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F7I
 | | Human transthyretin (TTR) complexed with diflunisal analogues- TTR. 2',6'-Difluorobiphenyl-4-carboxylic Acid | | Descriptor: | 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID, Transthyretin | | Authors: | Palaninathan, S.K, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2005-11-30 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis.
J.Med.Chem., 47, 2004
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2F6Z
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein phosphatase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F7X
 | | Protein Kinase A bound to (S)-2-(1H-Indol-3-yl)-1-[5-((E)-2-pyridin-4-yl-vinyl)-pyridin-3-yloxymethyl]-ethylamine | | Descriptor: | (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE, PKI, inhibitory peptide, ... | | Authors: | Li, Q, Li, T, Zhu, G.D, Gong, J, Claibone, A, Dalton, C, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Bauch, J.L, Marsh, K.C, Bouska, J.J, Arries, S, De Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2005-12-01 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of trans-3,4'-bispyridinylethylenes as potent and novel inhibitors of protein kinase B (PKB/Akt) for the treatment of cancer: Synthesis and biological evaluation.
Bioorg.Med.Chem.Lett., 16, 2006
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2FDA
 | | Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand | | Descriptor: | BICARBONATE ION, Coagulation factor XI, N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE, ... | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-12-13 | | Release date: | 2006-04-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine
Bioorg.Med.Chem.Lett., 16, 2006
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2FME
 | | Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide | | Descriptor: | (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Sheriff, S. | | Deposit date: | 2006-01-09 | | Release date: | 2006-04-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series
Bioorg.Med.Chem.Lett., 16, 2006
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2F3F
 | | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
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2F3Q
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2F67
 | | Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with BENZO[CD]INDOL-2(1H)-ONE bound | | Descriptor: | BENZO[CD]INDOL-2(1H)-ONE, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... | | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | | Deposit date: | 2005-11-28 | | Release date: | 2005-12-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
J.Med.Chem., 49, 2006
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2F9B
 | | Discovery of Novel Heterocyclic Factor VIIa Inhibitors | | Descriptor: | Coagulation factor VII, Tissue factor, {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID | | Authors: | Rai, R, Kolesnikov, A, Sprengeler, P.A, Torkelson, S, Ton, T, Katz, B.A, Yu, C, Hendrix, J, Shrader, W.D, Stephens, R, Cabuslay, R, Sanford, E, Young, W.B. | | Deposit date: | 2005-12-05 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Discovery of novel heterocyclic factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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4E4K
 | | Crystal Structure of PPARgamma with the ligand JO21 | | Descriptor: | (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | | Deposit date: | 2012-03-13 | | Release date: | 2013-01-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression.
J.Med.Chem., 56, 2013
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4E4Q
 | | Crystal structure of PPARgamma with the ligand FS214 | | Descriptor: | (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | | Deposit date: | 2012-03-13 | | Release date: | 2013-01-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression.
J.Med.Chem., 56, 2013
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1EAS
 | | NONPEPTIDIC INHIBITORS OF HUMAN LEUKOCYTE ELASTASE. 3. DESIGN, SYNTHESIS, X-RAY CRYSTALLOGRAPHIC ANALYSIS, AND STRUCTURE-ACTIVITY RELATIONSHIPS FOR A SERIES OF ORALLY ACTIVE 3-AMINO-6-PHENYLPYRIDIN-2-ONE TRIFLUOROMETHYL KETONES | | Descriptor: | 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE, PORCINE PANCREATIC ELASTASE, SODIUM ION, ... | | Authors: | Ceccarelli, C. | | Deposit date: | 1994-11-22 | | Release date: | 1995-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Nonpeptidic inhibitors of human leukocyte elastase. 3. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of orally active 3-amino-6-phenylpyridin-2-one trifluoromethyl ketones.
J.Med.Chem., 37, 1994
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3BET
 | | Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution | | Descriptor: | (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2007-11-20 | | Release date: | 2008-10-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents
J.Med.Chem., 51, 2008
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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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3T4H
 | | Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(3-nitrobenzyl)-L-cysteine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, ... | | Authors: | Ma, J, Aik, W.S, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2011-07-26 | | Release date: | 2012-03-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012
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3SW2
 | | X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide | | Descriptor: | 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ... | | Authors: | Klei, H.E. | | Deposit date: | 2011-07-13 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3SRU
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | Dihydrofolate reductase, N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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3SVQ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2,3-difluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-07-12 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
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3TBJ
 | | The 1.7A crystal structure of Actibind a T2 ribonucleases as antitumorigenic agents | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Almog, O, Gonzalez, A. | | Deposit date: | 2011-08-07 | | Release date: | 2012-08-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The 1.8 A crystal structure of ACTIBIND suggests a mode of action for T2 ribonucleases as antitumorigenic agents.
J.Med.Chem., 55, 2012
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3T3M
 | | A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhu, J, Zhu, J, Springer, T.A. | | Deposit date: | 2011-07-25 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS
Sci Transl Med, 4, 2012
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3T19
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3TFQ
 | | Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE | | Descriptor: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, GLYCEROL, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-08-16 | | Release date: | 2011-11-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)
Bioorg.Med.Chem.Lett., 21, 2011
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