6V1J
| Structure of KPC-2 bound to QPX7728 at 1.30 A | Descriptor: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2019-11-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases. J.Med.Chem., 63, 2020
|
|
7V3R
| Crystal structure of CMET in complex with a novel inhibitor | Descriptor: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | Authors: | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | Deposit date: | 2021-08-11 | Release date: | 2022-08-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase J.Med.Chem., 66, 2023
|
|
7UEP
| PANK3 complex structure with compound PZ-3860 | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-22 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7UEO
| PANK3 complex structure with compound PZ-3977 | Descriptor: | 1,2-ETHANEDIOL, 6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-22 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7UE5
| PANK3 complex structure with compound PZ-3741 | Descriptor: | 6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile, 6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7UE4
| PANK3 complex structure with compound PZ-3855 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one, ACETATE ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7UE3
| PANK3 complex structure with compound PZ-3804 | Descriptor: | 1,2-ETHANEDIOL, 6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7W9Q
| Crystal structure of V30M-TTR in complex with naringenin derivative-14 | Descriptor: | (2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, CALCIUM ION, Transthyretin | Authors: | Katayama, W, Shimane, A, Nabeshima, Y, Yokoyama, T, Mizuguchi, M. | Deposit date: | 2021-12-10 | Release date: | 2022-12-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Chlorinated Naringenin Analogues as Potential Inhibitors of Transthyretin Amyloidogenesis. J.Med.Chem., 65, 2022
|
|
7UE6
| PANK3 complex structure with compound PZ-3802 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, ACETATE ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-04-05 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7UEQ
| PANK3 complex structure with compound PZ-4061 | Descriptor: | 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-22 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7W9R
| Crystal structure of V30M-TTR in complex with naringenin derivative-18 | Descriptor: | (2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, Transthyretin | Authors: | Katayama, W, Shimane, A, Nabeshima, Y, Yokoyama, T, Mizuguchi, M. | Deposit date: | 2021-12-10 | Release date: | 2022-12-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Chlorinated Naringenin Analogues as Potential Inhibitors of Transthyretin Amyloidogenesis. J.Med.Chem., 65, 2022
|
|
7UE7
| PANK3 complex structure with compound PZ-3883 | Descriptor: | 1,2-ETHANEDIOL, 6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile, ACETATE ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
6VOT
| Crystal structure of Pseudomonas aerugonisa PBP3 complexed to gamma-lactam YU253434 | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | Authors: | van den Akker, F. | Deposit date: | 2020-01-31 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A gamma-Lactam Siderophore Antibiotic Effective against Multidrug-Resistant Gram-Negative Bacilli. J.Med.Chem., 63, 2020
|
|
1JH1
| Crystal Structure of MMP-8 complexed with a 6H-1,3,4-thiadiazine derived inhibitor | Descriptor: | BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE, CALCIUM ION, Matrix Metalloproteinase 8, ... | Authors: | Schroder, J, Henke, A, Wenzel, H, Brandstetter, H, Stammler, H.G, Stammler, A, Pfeiffer, W.D, Tschesche, H. | Deposit date: | 2001-06-27 | Release date: | 2001-12-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based design and synthesis of potent matrix metalloproteinase inhibitors derived from a 6H-1,3,4-thiadiazine scaffold. J.Med.Chem., 44, 2001
|
|
7KD7
| |
7Y4T
| Crystal structure of cMET kinase domain bound by compound 9I | Descriptor: | 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one, Hepatocyte growth factor receptor | Authors: | Qu, L.Z, Chen, Y.H. | Deposit date: | 2022-06-16 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment. J.Med.Chem., 65, 2022
|
|
7Y4U
| Crystal structure of cMET kinase domain bound by compound 9Y | Descriptor: | Hepatocyte growth factor receptor, ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide | Authors: | Qu, L.Z, Chen, Y.H. | Deposit date: | 2022-06-16 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment. J.Med.Chem., 65, 2022
|
|
7DYV
| Human JMJD5 in complex with MN and 5-(benzylamino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-(benzylamino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
|
|
7DYW
| Human JMJD5 in complex with MN and 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
|
|
7DYT
| Human JMJD5 in complex with MN and 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
|
|
7DYU
| Human JMJD5 in complex with MN and 5-((4-phenylbutyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
|
|
7DYX
| Human JMJD5 in complex with MN and 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
|
|
7T7M
| Structure of human GLP SET-domain (EHMT1) in complex with covalent inhibitor (Compound 1) | Descriptor: | Histone-lysine N-methyltransferase EHMT1, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide, ... | Authors: | Park, K.-S, Kumar, P. | Deposit date: | 2021-12-15 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of the First-in-Class G9a/GLP Covalent Inhibitors. J.Med.Chem., 65, 2022
|
|
6R7D
| Crystal structure of LTC4S in complex with AZ13690257 | Descriptor: | (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid, DODECYL-BETA-D-MALTOSIDE, Leukotriene C4 synthase, ... | Authors: | Kack, H, Ek, M. | Deposit date: | 2019-03-28 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of the Oral Leukotriene C4 Synthase Inhibitor (1S,2S)-2-({5-[(5-Chloro-2,4-difluorophenyl)(2-fluoro-2-methylpropyl)amino]-3-methoxypyrazin-2-yl}carbonyl)cyclopropanecarboxylic Acid (AZD9898) as a New Treatment for Asthma. J.Med.Chem., 62, 2019
|
|
6RK8
| Fragment AZ-014 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-04-30 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|