PDB: 159343 resultsInfo pagesStatus searchChemie searchBIRD

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6UJH	Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction Descriptor: (2R)-2-(4-chlorophenyl)-3-oxobutanenitrile, DIMETHYL SULFOXIDE, SULFATE ION, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-10-03 Release date: 2020-04-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.493 Å) Cite: Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
6U5M	Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction Descriptor: 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide, WD repeat-containing protein 5 Authors: Zhao, B, Wang, F. Deposit date: 2019-08-28 Release date: 2019-12-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction. J.Med.Chem., 62, 2019
6U6W	Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction Descriptor: 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5 Authors: Zhao, B, Wang, F. Deposit date: 2019-08-30 Release date: 2019-12-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction. J.Med.Chem., 62, 2019
6U8B	Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction Descriptor: 3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid, WD repeat-containing protein 5 Authors: Zhao, B, Wang, F. Deposit date: 2019-09-04 Release date: 2019-12-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.261 Å) Cite: Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction. J.Med.Chem., 62, 2019
4ZBQ	Crystal Structure of Equine Serum Albumin in complex with Diclofenac Descriptor: (2S)-2-hydroxybutanedioic acid, 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, ACETATE ION, ... Authors: Sekula, B, Bujacz, A, Bujacz, G. Deposit date: 2015-04-15 Release date: 2015-12-23 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Structural Insights into the Competitive Binding of Diclofenac and Naproxen by Equine Serum Albumin. J.Med.Chem., 59, 2016
6U8O	Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction Descriptor: 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide, WD repeat-containing protein 5 Authors: Zhao, B, Wang, F. Deposit date: 2019-09-05 Release date: 2019-12-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction. J.Med.Chem., 62, 2019
6U8L	Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction Descriptor: 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid, N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine, WD repeat-containing protein 5 Authors: Zhao, B, Wang, F. Deposit date: 2019-09-05 Release date: 2019-12-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.57 Å) Cite: Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction. J.Med.Chem., 62, 2019
6UJ4	Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction Descriptor: 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domain 5 Authors: Zhao, B. Deposit date: 2019-10-02 Release date: 2020-04-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
6UJL	Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction Descriptor: 6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol, WD repeat-containing protein 5 Authors: Phan, J. Deposit date: 2019-10-03 Release date: 2020-04-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.599 Å) Cite: Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
6UJJ	Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction Descriptor: 5-[4-(trifluoromethyl)phenyl]-1H-tetrazole, WD repeat-containing protein 5 Authors: Phan, J. Deposit date: 2019-10-03 Release date: 2020-04-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.731 Å) Cite: Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
6UHY	WDR5 in complex with Myc site fragment inhibitor Descriptor: 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid, WDR5 Authors: Wang, F, Fesik, S.W. Deposit date: 2019-09-29 Release date: 2020-04-15 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.26 Å) Cite: Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
6UHZ	WDR5 in complex with Myc site fragment inhibitor Descriptor: 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid, WDR5 Authors: Wang, F, Fesik, S.w. Deposit date: 2019-09-29 Release date: 2020-04-15 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.258 Å) Cite: Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
3ZPQ	Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19) Descriptor: 4-(PIPERAZIN-1-YL)-1H-INDOLE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ... Authors: Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T. Deposit date: 2013-03-01 Release date: 2013-04-03 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design. J.Med.Chem., 56, 2013
6LJS	Crystal structure of human FABP4 in complex with a novel inhibitor Descriptor: 1,2-ETHANEDIOL, 2-[(2-phenylphenyl)amino]benzoic acid, Fatty acid-binding protein, ... Authors: Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. Deposit date: 2019-12-17 Release date: 2020-04-15 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation. J.Med.Chem., 63, 2020
2XYN	HUMAN ABL2 IN COMPLEX WITH AURORA KINASE INHIBITOR VX-680 Descriptor: CHLORIDE ION, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, SODIUM ION, ... Authors: Salah, E, Ugochukwu, E, Elkins, J.M, Barr, A.J, Shrestha, B, Savitsky, P, Mahajan, P, Muniz, J.R.C, Yue, W.W, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) Deposit date: 2010-11-18 Release date: 2010-12-01 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.81 Å) Cite: Crystal Structures of Abl-Related Gene (Abl2) in Complex with Imatinib, Tozasertib (Vx-680), and a Type I Inhibitor of the Triazole Carbothioamide Class. J.Med.Chem., 54, 2011
1JVP	Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365 Descriptor: 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole, Cell division protein kinase 2 Authors: Rondeau, J.M. Deposit date: 2001-08-31 Release date: 2001-12-21 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Structure-based design and protein X-ray analysis of a protein kinase inhibitor. Bioorg.Med.Chem.Lett., 12, 2002
5I2N	Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29) Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLUTAMIC ACID, ... Authors: Wallweber, H.J.A, Lupardus, P.J. Deposit date: 2016-02-09 Release date: 2016-03-16 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.12 Å) Cite: Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design. J.Med.Chem., 59, 2016
5I6D	Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 5 [3-(3-(p-Tolyl)ureido) benzoic acid] Descriptor: 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid, GLYCEROL, O-phosphoserine sulfhydrylase, ... Authors: Schnell, R, Maric, S, Schneider, G. Deposit date: 2016-02-16 Release date: 2016-08-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.64 Å) Cite: Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis. J.Med.Chem., 59, 2016
5I7A	Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 1 [3-(3-(3,4-Dichlorophenyl)ureido)benzoic acid] Descriptor: 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE Authors: Schnell, R, Maric, S, Schneider, G. Deposit date: 2016-02-17 Release date: 2016-08-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.08 Å) Cite: Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis. J.Med.Chem., 59, 2016
7JQD	Crystal Structure of PAC1r in complex with peptide antagonist Descriptor: Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor Authors: Piper, D.E, Hu, E, Fang-Tsao, H. Deposit date: 2020-08-10 Release date: 2021-03-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model. J.Med.Chem., 64, 2021
4LQG	X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a phosphoramidate inhibitor CTT1056 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Barinka, C, Skultetyova, L. Deposit date: 2013-07-18 Release date: 2014-12-31 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Structure-Activity Relationship of (18)F-Labeled Phosphoramidate Peptidomimetic Prostate-Specific Membrane Antigen (PSMA)-Targeted Inhibitor Analogues for PET Imaging of Prostate Cancer. J.Med.Chem., 59, 2016
7KCO	ROR gamma in complex with SCR2 and compound 3 Descriptor: 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... Authors: Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. Deposit date: 2020-10-06 Release date: 2021-04-21 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t). J.Med.Chem., 64, 2021
7K0D	Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to mTORC1/2 inhibitor AZD3147 Descriptor: N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea, Transcription initiation factor TFIID subunit 1 Authors: Karim, M.R, Schonbrunn, E. Deposit date: 2020-09-04 Release date: 2021-09-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
7K0U	Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536 Descriptor: 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 Authors: Karim, M.R, Schonbrunn, E. Deposit date: 2020-09-06 Release date: 2021-09-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.52 Å) Cite: Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
7K03	Crystal structure of the tandem bromodomain (BD1 and BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738 Descriptor: 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, Transcription initiation factor TFIID subunit 1 Authors: Karim, M.R, Schonbrunn, E. Deposit date: 2020-09-03 Release date: 2021-09-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022

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