5LMA
 
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6O5T
 | | Crystal Structure of VIM-2 with Compound 16 | | Descriptor: | ACETATE ION, Beta-lactamase class B VIM-2, ZINC ION, ... | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2019-03-04 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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5G01
 | | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | | Descriptor: | CARBONIC ANHYDRASE 2, PSAMMAPLIN C, SODIUM ION, ... | | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2016-03-16 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
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3O95
 | | Crystal Structure of Human DPP4 Bound to TAK-100 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2010-08-03 | | Release date: | 2011-01-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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5FNG
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-11-15 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5FLT
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 3-phenoxybenzoic acid, GLYCEROL, HUMAN CARBONIC ANHYDRASE 2, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5FNK
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, ACETIC ACID, CARBONIC ANHYDRASE 2, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-11-15 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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1GS4
 | | Structural basis for the glucocorticoid response in a mutant human androgen receptor (ARccr) derived from an androgen-independent prostate cancer | | Descriptor: | 9ALPHA-FLUOROCORTISOL, ANDROGEN RECEPTOR, PHOSPHATE ION | | Authors: | Matias, P.M, Carrondo, M.A, Coelho, R, Thomaz, M, Zhao, X.-Y, Wegg, A, Crusius, K, Egner, U, Donner, P. | | Deposit date: | 2001-12-27 | | Release date: | 2003-01-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for the Glucocorticoid Response in a Mutant Human Androgen Receptor (Ar(Ccr)) Derived from an Androgen-Independent Prostate Cancer
J.Med.Chem., 45, 2002
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3O9V
 | | Crystal Structure of Human DPP4 Bound to TAK-986 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2010-08-04 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2015-11-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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5FLO
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, ZINC ION | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5FLR
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 1.7.6 4-methylpyrimidine-2-sulfonamide, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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3WIZ
 | | Crystal structure of Bcl-xL in complex with compound 10 | | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Bcl-2-like protein 1, PHOSPHATE ION | | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | | Deposit date: | 2013-09-26 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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5CNJ
 | | mGlur2 with glutamate analog | | Descriptor: | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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5CNK
 | | mglur3 with glutamate | | Descriptor: | GLUTAMIC ACID, IODIDE ION, Metabotropic glutamate receptor 3 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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5FLQ
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 2-(4-phenylmethoxyphenyl)ethanoic acid, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5G0C
 | | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | | Descriptor: | CARBONIC ANHYDRASE 2, ETHANOL, SODIUM ION, ... | | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2016-03-17 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
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5CNM
 | | mGluR3 complexed with glutamate analog | | Descriptor: | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Monn, J.A, Clawson, D.K, McKinzie, D. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2015-10-07 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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5COI
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid, Bromodomain-containing protein 4 | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5CPE
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-21 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5CP5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-21 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5FNL
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-11-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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3ZXZ
 | | X-ray Structure of PF-04217903 bound to the kinase domain of c-Met | | Descriptor: | 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | McTigue, M, Grodsky, N, Ryan, K, Cui, J.J. | | Deposit date: | 2011-08-16 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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5CS8
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-23 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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