8UDU
| The X-RAY co-crystal structure of human FGFR3 and Compound 17 | Descriptor: | 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, CHLORIDE ION, Fibroblast growth factor receptor 3 | Authors: | Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W. | Deposit date: | 2023-09-29 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.737 Å) | Cite: | Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations. J.Med.Chem., 67, 2024
|
|
8UDT
| The X-RAY co-crystal structure of human FGFR3 and KIN-3248 | Descriptor: | 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, D-MALATE, Fibroblast growth factor receptor 3 | Authors: | Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W. | Deposit date: | 2023-09-29 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.829 Å) | Cite: | Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations. J.Med.Chem., 67, 2024
|
|
5K72
| IRAK4 in complex with Compound 21 | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
|
|
5N7T
| Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-02-21 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5K76
| IRAK4 in complex with Compound 28 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
|
|
5K7I
| IRAK4 in complex with AZ3864 | Descriptor: | (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-26 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
|
|
3L4T
| Crystal complex of N-terminal Human Maltase-Glucoamylase with BJ2661 | Descriptor: | (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltase-glucoamylase, ... | Authors: | Sim, L, Rose, D.R. | Deposit date: | 2009-12-21 | Release date: | 2010-02-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata. Biochemistry, 49, 2010
|
|
4XCU
| Crystal Structure of FGFR4 with an Irreversible Inhibitor | Descriptor: | Fibroblast growth factor receptor 4, N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide, SULFATE ION | Authors: | Kim, J.L, Miduturu, C, Hodous, B, Brooijmans, N, Bifulco, N, Guzi, T. | Deposit date: | 2014-12-18 | Release date: | 2015-04-01 | Last modified: | 2018-12-12 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | First Selective Small Molecule Inhibitor of FGFR4 for the Treatment of Hepatocellular Carcinomas with an Activated FGFR4 Signaling Pathway. Cancer Discov, 5, 2015
|
|
4XBJ
| Y274F alanine racemase from E. coli inhibited by l-ala-p | Descriptor: | Alanine racemase, biosynthetic, SULFATE ION, ... | Authors: | Squire, C.J, Yosaatmadja, Y, Patrick, W.M. | Deposit date: | 2014-12-17 | Release date: | 2015-12-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes. J.Biol.Chem., 291, 2016
|
|
7LTX
| EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor | Descriptor: | (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2021-02-20 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC. Bioorg.Med.Chem.Lett., 68, 2022
|
|
4XKX
| Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-01-12 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 25, 2015
|
|
8OEG
| PDE4B bound to MAPI compound 92a | Descriptor: | MAGNESIUM ION, ZINC ION, [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{R})-2-[[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate, ... | Authors: | Rizzi, A, Armani, E. | Deposit date: | 2023-03-10 | Release date: | 2023-04-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Optimization of M 3 Antagonist-PDE4 Inhibitor (MAPI) Dual Pharmacology Molecules for the Treatment of COPD. J.Med.Chem., 66, 2023
|
|
5Y93
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-22 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
|
|
7NIO
| Crystal structure of the SARS-CoV-2 helicase APO form | Descriptor: | SARS-CoV-2 helicase NSP13, ZINC ION | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | Deposit date: | 2021-02-12 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
|
|
7NN0
| Crystal structure of the SARS-CoV-2 helicase in complex with AMP-PNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SARS-CoV-2 helicase NSP13, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | Deposit date: | 2021-02-23 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
|
|
5Y8W
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-21 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
|
|
5Y94
| Crystal Structure Analysis of the BRD4 | Descriptor: | 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-22 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
|
|
7NNG
| Crystal structure of the SARS-CoV-2 helicase in complex with Z2327226104 | Descriptor: | 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid, PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
|
|
5Y8Y
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-21 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
|
|
5Y8Z
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-22 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
|
|
5Y8C
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-21 | Release date: | 2018-06-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
|
|
5CT7
| BRAF in Complex with RAF265 | Descriptor: | 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine, Serine/threonine-protein kinase B-raf | Authors: | Appleton, B.A. | Deposit date: | 2015-07-23 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Discovery of RAF265: A Potent mut-B-RAF Inhibitor for the Treatment of Metastatic Melanoma. Acs Med.Chem.Lett., 6, 2015
|
|
7NI3
| CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one, CALCIUM ION, ... | Authors: | Sjogren, T, Inghardt, T. | Deposit date: | 2021-02-11 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction. J.Med.Chem., 65, 2022
|
|
7NI1
| CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9 | Descriptor: | (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Sjogren, T, Inghardt, T. | Deposit date: | 2021-02-11 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction. J.Med.Chem., 65, 2022
|
|
5AE8
| Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | Descriptor: | 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | Deposit date: | 2015-08-26 | Release date: | 2015-09-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease. J.Med.Chem., 58, 2015
|
|