7ZEG
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![BU of 7zeg by Molmil](/molmil-images/mine/7zeg) | Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7GMP | Descriptor: | 1,2-ETHANEDIOL, 7-methylguanosine phosphate-specific 5'-nucleotidase, MAGNESIUM ION, ... | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals, 15, 2022
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7ZEE
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![BU of 7zee by Molmil](/molmil-images/mine/7zee) | Human cytosolic 5' nucleotidase IIIB | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-methylguanosine phosphate-specific 5'-nucleotidase, ... | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals, 15, 2022
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7ASX
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![BU of 7asx by Molmil](/molmil-images/mine/7asx) | Fixed-target serial femtosecond crystallography using in cellulo grown Neurospora crassa HEX-1 microcrystals. (Chip 1) | Descriptor: | eIF-5a domain-containing protein | Authors: | Lahey-Rudolph, J.M, Schoenherr, R, Barthelmess, M, Fischer, P, Seuring, C, Wagner, A, Meents, A, Redecke, L. | Deposit date: | 2020-10-28 | Release date: | 2021-06-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals. Iucrj, 8, 2021
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7ASI
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![BU of 7asi by Molmil](/molmil-images/mine/7asi) | Fixed-target serial femtosecond crystallography using in cellulo grown Neurospora crassa HEX-1 microcrystals. (Chips 1+2) | Descriptor: | eIF-5a domain-containing protein | Authors: | Lahey-Rudolph, J.M, Schoenherr, R, Barthelmess, M, Fischer, P, Seuring, C, Wagner, A, Meents, A, Redecke, L. | Deposit date: | 2020-10-27 | Release date: | 2021-06-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals. Iucrj, 8, 2021
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6YLR
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![BU of 6ylr by Molmil](/molmil-images/mine/6ylr) | Translation initiation factor 4E in complex with bn7GpppG mRNA 5' cap analog | Descriptor: | Eukaryotic translation initiation factor 4E, bn7GpppG mRNA 5' cap analog | Authors: | Kubacka, D, Wojcik, R, Baranowski, M.R, Warminski, M, Kowalska, J, Jemielity, J. | Deposit date: | 2020-04-07 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1954546 Å) | Cite: | Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation. Pharmaceutics, 13, 2021
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6QF1
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![BU of 6qf1 by Molmil](/molmil-images/mine/6qf1) | X-Ray structure of Proteinase K crystallized on a silicon chip | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Proteinase K | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.737 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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3PCQ
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![BU of 3pcq by Molmil](/molmil-images/mine/3pcq) | Femtosecond X-ray protein Nanocrystallography | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | Authors: | Chapman, H.N, Fromme, P, Barty, A, White, T.A, Kirian, R.A, Aquila, A, Hunter, M.S, Schulz, J, Deponte, D.P, Weierstall, U, Doak, R.B, Maia, F.R.N.C, Martin, A.V, Schlichting, I, Lomb, L, Coppola, N, Shoeman, R.L, Epp, S.W, Hartmann, R, Rolles, D, Rudenko, A, Foucar, L, Kimmel, N, Weidenspointner, G, Holl, P, Liang, M, Barthelmess, M, Caleman, C, Boutet, S, Bogan, M.J, Krzywinski, J, Bostedt, C, Bajt, S, Gumprecht, L, Rudek, B, Erk, B, Schmidt, C, Homke, A, Reich, C, Pietschner, D, Struder, L, Hauser, G, Gorke, H, Ullrich, J, Herrmann, S, Schaller, G, Schopper, F, Soltau, H, Kuhnel, K.-U, Messerschmidt, M, Bozek, J.D, Hau-Riege, S.P, Frank, M, Hampton, C.Y, Sierra, R, Starodub, D, Williams, G.J, Hajdu, J, Timneanu, N, Seibert, M.M, Andreasson, J, Rocker, A, Jonsson, O, Svenda, M, Stern, S, Nass, K, Andritschke, R, Schroter, C.-D, Krasniqi, F, Bott, M, Schmidt, K.E, Wang, X, Grotjohann, I, Holton, J.M, Barends, T.R.M, Neutze, R, Marchesini, S, Fromme, R, Schorb, S, Rupp, D, Adolph, M, Gorkhover, T, Andersson, I, Hirsemann, H, Potdevin, G, Graafsma, H, Nilsson, B, Spence, J.C.H. | Deposit date: | 2010-10-21 | Release date: | 2011-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (8.984 Å) | Cite: | Femtosecond X-ray protein nanocrystallography. Nature, 470, 2011
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6QF4
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![BU of 6qf4 by Molmil](/molmil-images/mine/6qf4) | X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.495 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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8TQP
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![BU of 8tqp by Molmil](/molmil-images/mine/8tqp) | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-08 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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8TOV
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![BU of 8tov by Molmil](/molmil-images/mine/8tov) | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-04 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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7AVB
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![BU of 7avb by Molmil](/molmil-images/mine/7avb) | |
7AVA
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![BU of 7ava by Molmil](/molmil-images/mine/7ava) | |
6H6P
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![BU of 6h6p by Molmil](/molmil-images/mine/6h6p) | UbiJ-SCP2 Ubiquinone synthesis protein | Descriptor: | CALCIUM ION, PENTAETHYLENE GLYCOL, Ubiquinone biosynthesis protein UbiJ | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | Deposit date: | 2018-07-28 | Release date: | 2019-02-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone. Cell Chem Biol, 26, 2019
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6H6O
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![BU of 6h6o by Molmil](/molmil-images/mine/6h6o) | UbiJ-SCP2 Ubiquinone synthesis protein | Descriptor: | (2S)-2-hydroxybutanedioic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | Deposit date: | 2018-07-28 | Release date: | 2019-02-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone. Cell Chem Biol, 26, 2019
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6YLT
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![BU of 6ylt by Molmil](/molmil-images/mine/6ylt) | Translation initiation factor 4E in complex with 3-MeBn7GpppG mRNA 5' cap analog | Descriptor: | Eukaryotic translation initiation factor 4E, [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | Authors: | Kubacka, D, Wojcik, R, Baranowski, M.R, Kowalska, J, Jemielity, J. | Deposit date: | 2020-04-07 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation. Pharmaceutics, 13, 2021
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6H6N
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![BU of 6h6n by Molmil](/molmil-images/mine/6h6n) | UbiJ-SCP2 Ubiquinone synthesis protein | Descriptor: | CALCIUM ION, TERBIUM(III) ION, Ubiquinone biosynthesis protein UbiJ | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | Deposit date: | 2018-07-28 | Release date: | 2019-02-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone. Cell Chem Biol, 26, 2019
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7BVD
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![BU of 7bvd by Molmil](/molmil-images/mine/7bvd) | Anthranilate synthase component I (TrpE)[Mycolicibacterium smegmatis] | Descriptor: | Anthranilate synthase component 1, BENZOIC ACID, GLYCEROL, ... | Authors: | Chen, Y, Che, S, Zhang, Q, Bartlam, M. | Deposit date: | 2020-04-10 | Release date: | 2020-05-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of subunit I of the anthranilate synthase complex of Mycolicibacterium smegmatis Biochem.Biophys.Res.Commun., 527, 2020
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6SLZ
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![BU of 6slz by Molmil](/molmil-images/mine/6slz) | Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist | Descriptor: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma | Authors: | Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L. | Deposit date: | 2019-08-21 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist To Be Published
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4Y5I
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![BU of 4y5i by Molmil](/molmil-images/mine/4y5i) | Crystal structure of C-terminal modified Tau peptide-hybrid 126B with 14-3-3sigma | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, Microtubule-associated protein tau | Authors: | Leysen, S, Bartel, M, Milroy, L, Brunsveld, L, Ottmann, C. | Deposit date: | 2015-02-11 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Stabilizer-Guided Inhibition of Protein-Protein Interactions. Angew.Chem.Int.Ed.Engl., 54, 2015
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8AO1
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![BU of 8ao1 by Molmil](/molmil-images/mine/8ao1) | solution structure of nanoFAST fluorogen-activating protein in the apo state | Descriptor: | nanoFAST | Authors: | Lushpa, V.A, Goncharuk, M.V, Goncharuk, S.A, Baranov, M.S, Mineev, K.S. | Deposit date: | 2022-08-08 | Release date: | 2022-11-23 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Spatial Structure of NanoFAST in the Apo State and in Complex with its Fluorogen HBR-DOM2. Int J Mol Sci, 23, 2022
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8AO0
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![BU of 8ao0 by Molmil](/molmil-images/mine/8ao0) | Solution structure of nanoFAST/HBR-DOM2 complex | Descriptor: | (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Photoactive yellow protein | Authors: | Lushpa, V.A, Goncharuk, M.V, Goncharuk, S.A, Baleeva, N.S, Baranov, M.S, Mineev, K.S. | Deposit date: | 2022-08-08 | Release date: | 2022-11-23 | Method: | SOLUTION NMR | Cite: | Spatial Structure of NanoFAST in the Apo State and in Complex with its Fluorogen HBR-DOM2. Int J Mol Sci, 23, 2022
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7X78
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![BU of 7x78 by Molmil](/molmil-images/mine/7x78) | L-fuculose 1-phosphate aldolase | Descriptor: | L-fuculose phosphate aldolase, MAGNESIUM ION, SULFATE ION | Authors: | Lou, X, Zhang, Q, Bartlam, M. | Deposit date: | 2022-03-09 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural characterization of an L-fuculose-1-phosphate aldolase from Klebsiella pneumoniae. Biochem.Biophys.Res.Commun., 607, 2022
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6QYH
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![BU of 6qyh by Molmil](/molmil-images/mine/6qyh) | Structure of Apo HPAB from E.coli | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxyphenylacetate 3-monooxygenase oxygenase component, CALCIUM ION, ... | Authors: | Pecqueur, L, Lombard, M, Deng, Y, Fontecave, M. | Deposit date: | 2019-03-09 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and Functional Characterization of 4-Hydroxyphenylacetate 3-Hydroxylase from Escherichia coli. Chembiochem, 21, 2020
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5NKN
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![BU of 5nkn by Molmil](/molmil-images/mine/5nkn) | Crystal structure of an Anticalin-colchicine complex | Descriptor: | N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide, Neutrophil gelatinase-associated lipocalin | Authors: | Skerra, A, Eichinger, A, Barkovskiy, M. | Deposit date: | 2017-03-31 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | An engineered lipocalin that tightly complexes the plant poison colchicine for use as antidote and in bioanalytical applications. Biol. Chem., 400, 2019
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6ENQ
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![BU of 6enq by Molmil](/molmil-images/mine/6enq) | Structure of human PPAR gamma LBD in complex with Lanifibranor (IVA337) | Descriptor: | 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Boubia, B, Poupardin, O, Barth, M, Amaudrut, J, Broqua, P, Tallandier, M, Zeyer, D. | Deposit date: | 2017-10-06 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, Synthesis, and Evaluation of a Novel Series of Indole Sulfonamide Peroxisome Proliferator Activated Receptor (PPAR) alpha / gamma / delta Triple Activators: Discovery of Lanifibranor, a New Antifibrotic Clinical Candidate. J. Med. Chem., 61, 2018
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