6HGX
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![BU of 6hgx by Molmil](/molmil-images/mine/6hgx) | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | Descriptor: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2018-08-23 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett., 10, 2019
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6HGV
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![BU of 6hgv by Molmil](/molmil-images/mine/6hgv) | Soluble epoxide hydrolase in complex with talinolol | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, R-Talinolol | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2018-08-23 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett., 10, 2019
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6HGW
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![BU of 6hgw by Molmil](/molmil-images/mine/6hgw) | |
6YL4
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![BU of 6yl4 by Molmil](/molmil-images/mine/6yl4) | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2020-04-06 | Release date: | 2020-10-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase. J.Med.Chem., 63, 2020
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6TBE
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![BU of 6tbe by Molmil](/molmil-images/mine/6tbe) | LC3A in complex with (3R,4S,5R,6R)-5-hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-isopentylbenzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate | Descriptor: | 1,2-ETHANEDIOL, Microtubule-associated proteins 1A/1B light chain 3A, NOVOBIOCIN | Authors: | Kramer, J.S, Pogoryelov, D, Hartmann, M, Chaikuad, A, Proschak, E. | Deposit date: | 2019-11-01 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67008042 Å) | Cite: | Demonstrating Ligandability of the LC3A and LC3B Adapter Interface. J.Med.Chem., 64, 2021
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6FR2
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![BU of 6fr2 by Molmil](/molmil-images/mine/6fr2) | Soluble epoxide hydrolase in complex with LK864 | Descriptor: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | Authors: | Kramer, J.S, Pogoryelov, D, Krasavin, M, Proschak, E. | Deposit date: | 2018-02-15 | Release date: | 2018-09-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.262 Å) | Cite: | Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase. Bioorg. Chem., 80, 2018
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5MWA
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![BU of 5mwa by Molmil](/molmil-images/mine/5mwa) | human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid | Descriptor: | 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | Authors: | Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E. | Deposit date: | 2017-01-18 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain. J.Med.Chem., 2019
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7P4K
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![BU of 7p4k by Molmil](/molmil-images/mine/7p4k) | Soluble epoxide hydrolase in complex with FL217 | Descriptor: | Bifunctional epoxide hydrolase 2, ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide | Authors: | Ni, X, Kramer, J.S, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-07-11 | Release date: | 2022-07-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors. J.Med.Chem., 64, 2021
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7A7G
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![BU of 7a7g by Molmil](/molmil-images/mine/7a7g) | Soluble epoxide hydrolase in complex with TK90 | Descriptor: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, Bifunctional epoxide hydrolase 2 | Authors: | Ni, X, Kramer, J.S, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-28 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator. J.Med.Chem., 64, 2021
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3HW1
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![BU of 3hw1 by Molmil](/molmil-images/mine/3hw1) | Structure of Bace (beta secretase) in complex with ligand EV2 | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | Deposit date: | 2009-06-17 | Release date: | 2009-11-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry, 48, 2009
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3HVG
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![BU of 3hvg by Molmil](/molmil-images/mine/3hvg) | Structure of bace (beta secretase) in Complex with EV0 | Descriptor: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | Deposit date: | 2009-06-16 | Release date: | 2009-11-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry, 48, 2009
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5FWQ
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![BU of 5fwq by Molmil](/molmil-images/mine/5fwq) | Apo structure of human Leukotriene A4 hydrolase | Descriptor: | ACETATE ION, HUMAN LEUKOTRIENE A4 HYDROLASE, IMIDAZOLE, ... | Authors: | Wittmann, S.K, Kalinowsky, L, Kramer, J, Bloecher, R, Steinhilber, D, Pogoryelov, D, Proschak, E, Heering, J. | Deposit date: | 2016-02-19 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | Thermodynamic properties of leukotriene A4hydrolase inhibitors. Bioorg.Med.Chem., 24, 2016
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5AEN
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![BU of 5aen by Molmil](/molmil-images/mine/5aen) | Structure of human Leukotriene A4 hydrolase in complex with inhibitor dimethyl(2- (4-phenoxyphenoxy)ethyl)amine | Descriptor: | IMIDAZOLE, LEUKOTRIENE A-4 HYDROLASE, N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine, ... | Authors: | Moser, D, Wittmann, S.K, Kramer, J, Blocher, R, Achenbach, J, Pogoryelov, D, Proschak, E. | Deposit date: | 2015-01-06 | Release date: | 2015-02-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.864 Å) | Cite: | Peng: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation and Virtual Screening for Novel Ligands of Lta4H. J.Chem.Inf.Model., 55, 2015
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5O7N
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![BU of 5o7n by Molmil](/molmil-images/mine/5o7n) | Beta-lactamase VIM-2 in complex with (2R)-1-(2-Benzyl-3-mercaptopropanoyl)piperidine-2-carboxylic acid | Descriptor: | (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase VIM-2, ... | Authors: | Buettner, D, Kramer, J.S, Pogoryelov, D, Proschak, E. | Deposit date: | 2017-06-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Challenges in the Development of a Thiol-Based Broad-Spectrum Inhibitor for Metallo-beta-Lactamases. Acs Infect Dis., 4, 2018
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3MSJ
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![BU of 3msj by Molmil](/molmil-images/mine/3msj) | Structure of bace (beta secretase) in complex with inhibitor | Descriptor: | 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, BETA-SECRETASE 1, GLYCEROL | Authors: | Madden, J, Kramer, J, Smith, M.A, Barker, J, Godemann, R. | Deposit date: | 2010-04-29 | Release date: | 2010-07-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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