6FYK
 
 | | X-Ray structure of CLK2-KD(136-496)/Indazole1 at 2.39A | | Descriptor: | (2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine, Dual specificity protein kinase CLK2 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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3NZX
 | | Crystal structure of the yeast 20S proteasome in complex with ligand 2c | | Descriptor: | Proteasome component C1, Proteasome component C11, Proteasome component C5, ... | | Authors: | Groll, M, Gallastegui, N, Marechal, X, Le Ravalec, V, Basse, N, Richy, N, Genin, E, Huber, R, Moroder, M, Vidal, V, Reboud-Ravaux, M. | | Deposit date: | 2010-07-17 | | Release date: | 2011-02-16 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 20S proteasome inhibition: designing noncovalent linear peptide mimics of the natural product TMC-95A.
Chemmedchem, 5, 2010
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3FNG
 | | Crystal structure of InhA bound to triclosan derivative | | Descriptor: | 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Wang, F. | | Deposit date: | 2008-12-24 | | Release date: | 2009-01-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Chemmedchem, 4, 2009
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3FNF
 | | Crystal structure of InhA bound to triclosan derivative | | Descriptor: | 5-benzyl-2-(2,4-dichlorophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Wang, F. | | Deposit date: | 2008-12-24 | | Release date: | 2009-01-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Chemmedchem, 4, 2009
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5MGI
 | | Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor. | | Descriptor: | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid, Carbapenem-hydrolyzing beta-lactamase KPC | | Authors: | Vicario, M, Celenza, G, Bellio, P, Perilli, M.G, Tondi, D, Cendron, L. | | Deposit date: | 2016-11-21 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.
Chemmedchem, 13, 2018
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5C27
 | | Crystal structure of SYK in complex with compound 2 | | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ... | | Authors: | Han, S, Chang, J. | | Deposit date: | 2015-06-15 | | Release date: | 2015-10-07 | | Last modified: | 2016-02-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
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4PVU
 | | Crystal structure of the complex between PPARgamma-LBD and the R enantiomer of Mbx-102 (Metaglidasen) | | Descriptor: | (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Loiodice, F, Laghezza, A, Piemontese, L, Lavecchia, A. | | Deposit date: | 2014-03-18 | | Release date: | 2015-02-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | On the metabolically active form of metaglidasen: improved synthesis and investigation of its peculiar activity on peroxisome proliferator-activated receptors and skeletal muscles.
Chemmedchem, 10, 2015
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7AU5
 | | Tubulin-noscapine-analogue-14e complex | | Descriptor: | (5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Yong, C, Devine, S.M, Abel, A.-C, Muthiah, D, Gao, X, Callaghan, R, Capuano, B, Steinmetz, M.O, Prota, A.E, Scammels, P.J. | | Deposit date: | 2020-11-02 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 1,3-Benzodioxole-Modified Noscapine Analogues: Synthesis, Antiproliferative Activity, and Tubulin-Bound Structure.
Chemmedchem, 16, 2021
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3S41
 | | Glucokinase in complex with activator and glucose | | Descriptor: | Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2011-05-18 | | Release date: | 2011-09-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
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7LUI
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7LSM
 | | Crystal structure of E.coli DsbA in complex with bile salt taurocholate | | Descriptor: | DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA | | Authors: | Wang, G, Heras, B. | | Deposit date: | 2021-02-18 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials.
Chemmedchem, 17, 2022
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6QLT
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-7 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, DI(HYDROXYETHYL)ETHER, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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4PWL
 | | Crystal structure of the complex between PPARgamma-LBD and the S enantiomer of Mbx-102 (Metaglidasen) | | Descriptor: | (2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Loiodice, F, Laghezza, A, Lavecchia, A, Piemontese, L. | | Deposit date: | 2014-03-20 | | Release date: | 2015-02-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | On the metabolically active form of metaglidasen: improved synthesis and investigation of its peculiar activity on peroxisome proliferator-activated receptors and skeletal muscles.
Chemmedchem, 10, 2015
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2F8C
 | | Crystal structure of FPPS in complex with Zoledronate | | Descriptor: | Farnesyl Diphosphate Synthase, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | | Deposit date: | 2005-12-02 | | Release date: | 2006-02-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
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3ZM3
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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3ZM1
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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3ZM0
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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3ZM2
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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6N87
 | | Plasmodium falciparum FVO apical membrane antigen 1 (AMA1) bound to MTSL spin-labelled cyclised RON2 peptide | | Descriptor: | Apical membrane antigen-1, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, backbone-cyclised peptide bcRON2hp | | Authors: | McGowan, S, Drinkwater, N. | | Deposit date: | 2018-11-28 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.588 Å) | | Cite: | Identification of the Binding Site of Apical Membrane Antigen 1 (AMA1) Inhibitors Using a Paramagnetic Probe.
ChemMedChem, 14, 2019
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6N7Q
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2P8H
 | | Crystal structure of human beta secretase complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE | | Authors: | Munshi, S. | | Deposit date: | 2007-03-22 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.
Chemmedchem, 2, 2007
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6KK3
 | | Crystal structure of Zika NS2B-NS3 protease with compound 4 | | Descriptor: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine, Genome polyprotein | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK6
 | | Crystal structure of Zika NS2B-NS3 protease with compound 16 | | Descriptor: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, NS3 protease, ... | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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2QIO
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7USI
 | | BRD2-BD1 in complex with MDP5 | | Descriptor: | (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ... | | Authors: | Jayasinghe, T.D, Ronning, D.R. | | Deposit date: | 2022-04-25 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting BRD4 and PI3K signaling pathways for the treatment of medulloblastoma.
J Control Release, 354, 2023
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