2YPU
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![BU of 2ypu by Molmil](/molmil-images/mine/2ypu) | human insulin degrading enzyme E111Q in complex with inhibitor compound 41367 | Descriptor: | 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID, INSULIN-DEGRADING ENZYME, ZINC ION | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.-J. | Deposit date: | 2012-11-01 | Release date: | 2012-11-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Imidazole-Derived 2-[N-Carbamoylmethyl-Alkylamino]Acetic Acids,Substrate-Dependent Modulators of Insulin-Degrading Enzyme in Amyloid-Beta Hydrolysis Eur J Med Chem, 79C, 2014
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3G1M
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![BU of 3g1m by Molmil](/molmil-images/mine/3g1m) | EthR from Mycobacterium tuberculosis in complex with compound BDM31381 | Descriptor: | 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | Deposit date: | 2009-01-30 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide. Nat.Med. (N.Y.), 15, 2009
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3G1O
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![BU of 3g1o by Molmil](/molmil-images/mine/3g1o) | EthR from Mycobacterium tuberculosis in complex with compound BDM14500 | Descriptor: | TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR, tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | Deposit date: | 2009-01-30 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide. NAT.MED. (N.Y.), 15, 2009
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3G1L
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![BU of 3g1l by Molmil](/molmil-images/mine/3g1l) | EthR from Mycobacterium tuberculosis in complex with compound BDM14744 | Descriptor: | 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | Deposit date: | 2009-01-30 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide. Nat.Med. (N.Y.), 15, 2009
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4QIA
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![BU of 4qia by Molmil](/molmil-images/mine/4qia) | Crystal structure of human insulin degrading enzyme (ide) in complex with inhibitor N-benzyl-N-(carboxymethyl)glycyl-L-histidine | Descriptor: | Insulin-degrading enzyme, N-benzyl-N-(carboxymethyl)glycyl-L-histidine, ZINC ION | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2014-05-30 | Release date: | 2015-05-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.202 Å) | Cite: | Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme. Eur.J.Med.Chem., 90, 2015
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4NXO
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![BU of 4nxo by Molmil](/molmil-images/mine/4nxo) | Crystal Structure of Insulin Degrading Enzyme in complex with BDM44768 | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Liang, W.G, Deprez, R, Deprez, B, Tang, W. | Deposit date: | 2013-12-09 | Release date: | 2015-10-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice. Nat Commun, 6, 2015
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4RE9
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![BU of 4re9 by Molmil](/molmil-images/mine/4re9) | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 71290 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide, ... | Authors: | Liang, W.G, Deprez, R, Deprez, B, Tang, W.J. | Deposit date: | 2014-09-22 | Release date: | 2015-09-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.908 Å) | Cite: | Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice. Nat Commun, 6, 2015
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4DTT
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![BU of 4dtt by Molmil](/molmil-images/mine/4dtt) | Crystal structure of human insulin degrading enzyme (ide) in complex with compund 41367 | Descriptor: | 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID, Insulin-degrading enzyme, ZINC ION | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2012-02-21 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis. Eur.J.Med.Chem., 79, 2014
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4DWK
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![BU of 4dwk by Molmil](/molmil-images/mine/4dwk) | Structure of cystein free insulin degrading enzyme with compound bdm41671 ((s)-2-{2-[carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1h-imidazol-4-yl)-propionic acid methyl ester) | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2012-02-24 | Release date: | 2013-04-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis. Eur.J.Med.Chem., 79, 2014
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4GSF
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![BU of 4gsf by Molmil](/molmil-images/mine/4gsf) | The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2012-08-27 | Release date: | 2013-08-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme. Eur.J.Med.Chem., 90, 2015
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4GS8
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![BU of 4gs8 by Molmil](/molmil-images/mine/4gs8) | Structure analysis of cysteine free insulin degrading enzyme (ide) with compound bdm43079 [{[(s)-2-(1h-imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid | Descriptor: | Insulin-degrading enzyme, N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide, ZINC ION | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2012-08-27 | Release date: | 2013-08-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis. Eur.J.Med.Chem., 79, 2014
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4GSC
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![BU of 4gsc by Molmil](/molmil-images/mine/4gsc) | Structure analysis of insulin degrading enzyme with compound bdm41559 ((s)-2-[2-(carboxymethyl-phenethyl-amino)-acetylamino]-3-(1h-imidazol-4-yl)-propionic acid methyl ester) | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2012-08-27 | Release date: | 2013-08-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis. Eur.J.Med.Chem., 79, 2014
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4IFH
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![BU of 4ifh by Molmil](/molmil-images/mine/4ifh) | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM44619 | Descriptor: | Insulin-degrading enzyme, N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide, ZINC ION | Authors: | Liang, W.G, Guo, Q, Deprez, R, Deprez, B, Tang, W. | Deposit date: | 2012-12-14 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.286 Å) | Cite: | Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice. Nat Commun, 6, 2015
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3QPL
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![BU of 3qpl by Molmil](/molmil-images/mine/3qpl) | G106W mutant of EthR from Mycobacterium tuberculosis | Descriptor: | HTH-type transcriptional regulator EthR | Authors: | Carette, X, Willery, E, Hoos, S, Lecat-Guillet, N, Frenois, F, Dirie, B, Villeret, V, England, P, Deprez, B, Locht, C, Willand, N, Baulard, A. | Deposit date: | 2011-02-14 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2012
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8AEB
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![BU of 8aeb by Molmil](/molmil-images/mine/8aeb) | SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... | Authors: | Hanoulle, X, Charton, J, Deprez, B. | Deposit date: | 2022-07-12 | Release date: | 2023-03-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
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3TP0
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![BU of 3tp0 by Molmil](/molmil-images/mine/3tp0) | Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands | Descriptor: | 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR | Authors: | Carette, X, Blondiaux, N, Willery, E, Hoos, S, Lecat-Guillet, N, Lens, Z, Wohlkonig, A, Wintjens, R, Soror, S, Fr nois, F, Diri, B, Villeret, V, England, P, Lippens, G, Deprez, B, Locht, C, Willand, N, Baulard, A. | Deposit date: | 2011-09-07 | Release date: | 2011-12-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2011
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3O8G
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![BU of 3o8g by Molmil](/molmil-images/mine/3o8g) | EthR from Mycobacterium tuberculosis in complex with compound BDM14801 | Descriptor: | 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | Authors: | Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B. | Deposit date: | 2010-08-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator. Acs Chem.Biol., 5, 2010
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3O8H
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![BU of 3o8h by Molmil](/molmil-images/mine/3o8h) | EthR from Mycobacterium tuberculosis in complex with compound BDM14950 | Descriptor: | 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide, Transcriptional Regulatory Repressor protein (TETR-Family) EthR | Authors: | Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B. | Deposit date: | 2010-08-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator. Acs Chem.Biol., 5, 2010
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4M3F
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![BU of 4m3f by Molmil](/molmil-images/mine/4m3f) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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4M3D
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![BU of 4m3d by Molmil](/molmil-images/mine/4m3d) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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4M3E
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![BU of 4m3e by Molmil](/molmil-images/mine/4m3e) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.109 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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4M3G
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![BU of 4m3g by Molmil](/molmil-images/mine/4m3g) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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4M3B
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![BU of 4m3b by Molmil](/molmil-images/mine/4m3b) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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3Q0W
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![BU of 3q0w by Molmil](/molmil-images/mine/3q0w) | ETHR From mycobacterium tuberculosis in complex with compound BDM33066 | Descriptor: | (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, GLYCEROL, HTH-type transcriptional regulator EthR | Authors: | Flipo, M, Desrose, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2010-12-16 | Release date: | 2011-12-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2012
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3Q0V
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![BU of 3q0v by Molmil](/molmil-images/mine/3q0v) | ETHR From mycobacterium tuberculosis in complex with compound bdm31369 | Descriptor: | 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, HTH-type transcriptional regulator EthR | Authors: | Flipo, M, Desroses, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Leroux, F, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2010-12-16 | Release date: | 2012-01-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide To be Published
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