3ZM4
 
 | | Crystal structure of MEK1 in complex with fragment 1 | | Descriptor: | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | Deposit date: | 2013-02-05 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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4A7B
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4A9J
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4A9M
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | | Descriptor: | BROMODOMAIN CONTAINING 2, N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide, SULFATE ION | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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4GQQ
 | | Human pancreatic alpha-amylase with bound ethyl caffeate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Williams, L.K, Brayer, G.D. | | Deposit date: | 2012-08-23 | | Release date: | 2012-10-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Order and disorder: differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target.
J.Med.Chem., 55, 2012
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4A9N
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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7U8W
 | | hTRAP1 with inhibitors | | Descriptor: | Heat shock protein 75 kDa, mitochondrial, [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone | | Authors: | Deng, J, Matts, R, Peng, S. | | Deposit date: | 2022-03-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.706 Å) | | Cite: | Elucidation of novel TRAP1-Selective inhibitors that regulate mitochondrial processes.
Eur.J.Med.Chem., 258, 2023
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7U8X
 | | hTRAP1 with inhibitors | | Descriptor: | Heat shock protein 75 kDa, mitochondrial, [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2H-isoindol-2-yl)methanone | | Authors: | Deng, J, Matts, R, Peng, S. | | Deposit date: | 2022-03-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Elucidation of novel TRAP1-Selective inhibitors that regulate mitochondrial processes.
Eur.J.Med.Chem., 258, 2023
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7U8V
 | | hTRAP1 with inhibitors | | Descriptor: | (4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone], Heat shock protein 75 kDa, mitochondrial | | Authors: | Deng, J, Matts, R, Peng, S. | | Deposit date: | 2022-03-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.448 Å) | | Cite: | Elucidation of novel TRAP1-Selective inhibitors that regulate mitochondrial processes.
Eur.J.Med.Chem., 258, 2023
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7U8U
 | | hTRAP1 with inhibitors | | Descriptor: | Heat shock protein 75 kDa, mitochondrial, [2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone | | Authors: | Deng, J, Matts, R, Peng, S. | | Deposit date: | 2022-03-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3.065 Å) | | Cite: | Elucidation of novel TRAP1-Selective inhibitors that regulate mitochondrial processes.
Eur.J.Med.Chem., 258, 2023
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3ZPS
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors.
J.Med.Chem., 56, 2013
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3ZPU
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
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3ZMG
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ... | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M. | | Deposit date: | 2013-02-08 | | Release date: | 2013-05-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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3ZPT
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
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4R69
 | | Lactate Dehydrogenase in complex with inhibitor compound 13 | | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-08-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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8UIF
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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8UIA
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4A4O
 | | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 2-(2-AMINO- PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR | | Descriptor: | 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | | Authors: | Bertrand, J.A, Bossi, R.T. | | Deposit date: | 2011-10-18 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4A9O
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole | | Descriptor: | 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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4A4V
 | | Ligand binding domain of human PPAR gamma in complex with amorfrutin 2 | | Descriptor: | AMORFRUTIN 2, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA | | Authors: | de Groot, J.C, Weidner, C, Krausze, J, Kawamoto, K, Schroeder, F.C, Sauer, S, Buessow, K. | | Deposit date: | 2011-10-20 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Characterization of Amorfrutins Bound to the Peroxisome Proliferator-Activated Receptor Gamma.
J.Med.Chem., 56, 2013
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3ZLY
 | | Crystal structure of MEK1 in complex with fragment 8 | | Descriptor: | 3-AMINO-1H-INDAZOLE-4-CARBONITRILE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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4GQR
 | | Human Pancreatic alpha-amylase in complex with myricetin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CALCIUM ION, ... | | Authors: | Williams, L.K, Brayer, G.D. | | Deposit date: | 2012-08-23 | | Release date: | 2012-10-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Order and disorder: differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target.
J.Med.Chem., 55, 2012
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3ZLW
 | | Crystal structure of MEK1 in complex with fragment 3 | | Descriptor: | (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 MAPK/ERK KINASE 1, MEK 1, ... | | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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3ZXH
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3ZLX
 | | Crystal structure of MEK1 in complex with fragment 18 | | Descriptor: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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