3VV8
 
 | | Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | | Deposit date: | 2012-07-17 | | Release date: | 2012-10-24 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.
J.Med.Chem., 55, 2012
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3S4Q
 | | P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor | | Descriptor: | 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Sack, J.S. | | Deposit date: | 2011-05-20 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of pyrrolo[2,1-f][1,2,4]triazine C6-ketones as potent, orally active p38α MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3S3I
 | | p38 kinase crystal structure in complex with small molecule inhibitor | | Descriptor: | 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Segarra, V, Aiguade, J, Roca, R, Fisher, M, Lamers, M. | | Deposit date: | 2011-05-18 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel triazolopyridylbenzamides as potent and selective p38 alpha inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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7T3F
 | | Development of BRD4 inhibitors as arsenicals antidotes | | Descriptor: | 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Wu, M, Yatchang, M, Mathew, B, Zhai, L, Ruiz, P, Bostwick, R, Augelli-Szafran, C.E, Suto, M.J. | | Deposit date: | 2021-12-07 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Development of BRD4 inhibitors as anti-inflammatory agents and antidotes for arsenicals.
Bioorg.Med.Chem.Lett., 64, 2022
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3VV7
 | | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | | Descriptor: | 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | | Deposit date: | 2012-07-17 | | Release date: | 2012-10-24 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.
J.Med.Chem., 55, 2012
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3ROC
 | | Crystal structure of human p38 alpha complexed with a pyrimidinone compound | | Descriptor: | 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide, 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Shieh, H.-S, Xing, L. | | Deposit date: | 2011-04-25 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substituted N-aryl-6-pyrimidinones: A new class of potent, selective, and orally active p38 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3WV2
 | | Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide | | Descriptor: | CALCIUM ION, Collagenase 3, N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide, ... | | Authors: | Oki, H, Tanaka, Y. | | Deposit date: | 2014-05-12 | | Release date: | 2014-09-24 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site.
Bioorg.Med.Chem., 22, 2014
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3WKA
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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3WKB
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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7KU4
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7KWK
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3WV3
 | | Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Collagenase 3, ... | | Authors: | Oki, H, Tanaka, Y. | | Deposit date: | 2014-05-12 | | Release date: | 2014-09-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site.
Bioorg.Med.Chem., 22, 2014
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3WK5
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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6MJY
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3WK9
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 5-(4-bromobenzyl)-1,3-thiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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3W5E
 | | Crystal structure of phosphodiesterase 4B in complex with compound 31e | | Descriptor: | CALCIUM ION, N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide, ZINC ION, ... | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2013-01-28 | | Release date: | 2013-05-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of the fused bicyclic 4-amino-2-phenylpyrimidine derivatives as novel and potent PDE4 inhibitors
Bioorg.Med.Chem.Lett., 23, 2013
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1NDE
 | | Estrogen Receptor beta with Selective Triazine Modulator | | Descriptor: | 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL, Estrogen receptor beta | | Authors: | Henke, B.R, Consler, T.G, Go, N, Hale, R.L, Hohman, D.R, Jones, S.A, Lu, A.T, Moore, L.B, Moore, J.T, Orband-Miller, L.A, Robinett, R.G, Shearin, J, Spearing, P.K, Stewart, E.L, Turnbull, P.S, Weaver, S.L, Williams, S.P, Wisely, G.B, Lambert, M.H. | | Deposit date: | 2002-12-09 | | Release date: | 2002-12-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor beta
J.Med.Chem., 45, 2002
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3WKD
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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3WKC
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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5EGM
 | | Development of a novel tricyclic class of potent and selective FIXa inhibitors | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide, Coagulation factor IX, ... | | Authors: | Meng, D, Andre, P, Bateman, T.J, Berger, R, Chen, Y, Desai, K, Dewnani, S, Ellsworth, K, Feng, D, Geissler, W.M, Guo, L, Hruza, A, Jian, T, Li, H, Parker, D.L, Reichert, P, Sherer, E.C, Smith, C.J, Sonatore, L.M, Tschirret-Guth, R, Wu, J, Xu, J, Zhang, T, Campeau, L, Orr, R, Poirier, M, McCabe-Dunn, j, Araki, K, Nishimura, T, Sakurada, I, Hirabayashi, T, Wood, H.B. | | Deposit date: | 2015-10-27 | | Release date: | 2015-11-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Development of a novel tricyclic class of potent and selective FIXa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4R68
 | | Lactate Dehydrogenase in complex with inhibitor compound 31 | | Descriptor: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 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 (2.112 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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3ZWS
 | | Structure of Human Dihydroorotate Dehydrogenase with a Bound Inhibitor | | Descriptor: | 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Acklam, P.A, Parsons, M.R. | | Deposit date: | 2011-08-02 | | Release date: | 2012-06-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Factors Influencing the Specificity of Inhibitor Binding to the Human and Malaria Parasite Dihydroorotate Dehydrogenases.
J.Med.Chem., 55, 2012
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3ZWT
 | | Structure of Human Dihydroorotate Dehydrogenase with a Bound Inhibitor | | Descriptor: | 2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Acklam, P.A, Parsons, M.R. | | Deposit date: | 2011-08-02 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Factors Influencing the Specificity of Inhibitor Binding to the Human and Malaria Parasite Dihydroorotate Dehydrogenases.
J.Med.Chem., 55, 2012
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4XY8
 | | Crystal Structure of the bromodomain of BRD9 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine, BROMIDE ION, Bromodomain-containing protein 9 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
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3ZLS
 | | Crystal structure of MEK1 in complex with fragment 6 | | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID, 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 (2.5 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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