5CCL
 
 | | Crystal structure of SMYD3 with SAM and oxindole compound | | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2015-07-02 | | Release date: | 2015-09-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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5C5P
 | | CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR | | Descriptor: | (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one, SULFATE ION, Tankyrase-2, ... | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2015-06-21 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5CF5
 | | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | | Descriptor: | N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Sack, J.S. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2015-09-02 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5BVK
 | | Fragment-based discovery of potent and selective DDR1/2 inhibitors | | Descriptor: | 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5BVO
 | | Fragment-based discovery of potent and selective DDR1/2 inhibitors | | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5CF8
 | | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | | Descriptor: | N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Sack, J.S. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015
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5CF6
 | | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | | Descriptor: | N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Sack, J.S. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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8DQF
 | | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | | Descriptor: | Carbonic anhydrase, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide, SULFATE ION, ... | | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | | Deposit date: | 2022-07-19 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Acs Med.Chem.Lett., 14, 2023
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8DR2
 | | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with 2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide | | Descriptor: | 2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide, Carbonic anhydrase, SULFATE ION, ... | | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | | Deposit date: | 2022-07-20 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Acs Med.Chem.Lett., 14, 2023
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8DYQ
 | | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with Acetazolamide | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase, SULFATE ION, ... | | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | | Deposit date: | 2022-08-04 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Acs Med.Chem.Lett., 14, 2023
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8DRB
 | | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with 3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide | | Descriptor: | 3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase, SULFATE ION, ... | | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | | Deposit date: | 2022-07-20 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Acs Med.Chem.Lett., 14, 2023
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8DPC
 | | Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae | | Descriptor: | Carbonic anhydrase, SULFATE ION, ZINC ION | | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | | Deposit date: | 2022-07-15 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Acs Med.Chem.Lett., 14, 2023
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5D45
 | | Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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5A2S
 | | Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors | | Descriptor: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | | Authors: | Luckhurst, C.A, Breccia, P, Stott, A.J, Aziz, O, Birch, H, Burli, R.W, Hughes, S, Jarvis, R.E, Lamers, M, Leonard, P, Matthews, K.L, McAllister, G, Pollack, S, Saville-Stones, E, Wishart, G, Yates, D, Dominguez, C. | | Deposit date: | 2015-05-22 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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4ZTM
 | | Irak4-inhibitor co-structure | | Descriptor: | 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-05-14 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5D4A
 | | Crystal Structure of FABP4 in complex with 3-(2-phenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(2-phenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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5D48
 | | Crystal Structure of FABP4 in complex with 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy) phenyl]-1H-indol-1-yl}propanoic acid | | Descriptor: | 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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5DI1
 | | MAP4K4 in complex with an inhibitor | | Descriptor: | 4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Liu, S. | | Deposit date: | 2015-08-31 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.
Acs Med.Chem.Lett., 6, 2015
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5D7D
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5D47
 | | Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid | | Descriptor: | 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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5D7R
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-14 | | Release date: | 2015-11-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5DFP
 | | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | | Descriptor: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1 | | Authors: | Maksimoska, J, Marmorstein, R, Wang, W. | | Deposit date: | 2015-08-27 | | Release date: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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5DEY
 | | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2015-08-26 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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8ESX
 | | HIV protease in complex with benzoxaborolone analog of darunavir | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | | Deposit date: | 2022-10-15 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
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8ESY
 | | D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | | Deposit date: | 2022-10-15 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
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