5KBR
| Pak1 in complex with 7-azaindole inhibitor | Descriptor: | (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone, Serine/threonine-protein kinase PAK 1 | Authors: | Ferguson, A. | Deposit date: | 2016-06-03 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
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5MES
| MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Hargreaves, D. | Deposit date: | 2016-11-16 | Release date: | 2017-01-18 | Last modified: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors. ACS Med Chem Lett, 8, 2017
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4YES
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5K0K
| Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434 | Descriptor: | 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Wang, X, Liu, J, Zhang, W, Stashko, M.A, Nichols, J, DeRyckere, D, Miley, M.J, Norris-Drouin, J, Chen, Z, Machius, M, Wood, E, Graham, D.K, Earp, H.S, Graham, K, Kireev, D, Frye, S.V. | Deposit date: | 2016-05-17 | Release date: | 2017-01-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.545 Å) | Cite: | Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors. ACS Med Chem Lett, 7, 2016
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5MW4
| Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide] | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-18 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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5MMG
| Crystal structure of CREBBP bromodomain complexed with UT07C | Descriptor: | 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone, CREB-binding protein | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2016-12-09 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
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4YMJ
| (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | Descriptor: | 4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile, CHLORIDE ION, GLYCEROL, ... | Authors: | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | Deposit date: | 2015-03-06 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5MPN
| Crystal structure of CREBBP bromodomain complexed with FA26 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, CREB-binding protein | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2016-12-16 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
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1YS6
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5MW3
| Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine] | Descriptor: | (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-18 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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5JUN
| PB2 bound to an azaindole inhibitor | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2016-05-10 | Release date: | 2017-05-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2. ACS Med Chem Lett, 8, 2017
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4Y8Y
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4YKN
| Pi3K alpha lipid kinase with Active Site Inhibitor | Descriptor: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | Authors: | Elkins, P.A. | Deposit date: | 2015-03-04 | Release date: | 2015-06-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT). Acs Med.Chem.Lett., 6, 2015
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5KBQ
| Pak1 in complex with bis-anilino pyrimidine inhibitor | Descriptor: | Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | Authors: | Ferguson, A. | Deposit date: | 2016-06-03 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
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4YO6
| Irak4-inhibitor co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Fischmann, T.O. | Deposit date: | 2015-03-11 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation. Acs Med.Chem.Lett., 6, 2015
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4YP8
| Irak4-inhibitor co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Fischmann, T.O. | Deposit date: | 2015-03-12 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.641 Å) | Cite: | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation. Acs Med.Chem.Lett., 6, 2015
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5KOQ
| Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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1YSR
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5LUU
| Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-11 | Release date: | 2016-10-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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5KOS
| Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. Acs Med.Chem.Lett., 7, 2016
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5MME
| Crystal structure of CREBBP bromodomain complexd with US46C | Descriptor: | CREB-binding protein, dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2016-12-09 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
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5MVS
| Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | Descriptor: | ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-17 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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1YS3
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5MEV
| MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Hargreaves, D. | Deposit date: | 2016-11-16 | Release date: | 2017-01-18 | Last modified: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors Acs Med.Chem.Lett., 8, 2017
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5MIJ
| X-ray structure of carboplatin-encapsulated horse spleen apoferritin | Descriptor: | CADMIUM ION, CHLORIDE ION, Ferritin light chain, ... | Authors: | Pontillo, N, Ferraro, G, Helliwell, J.R, Merlino, A. | Deposit date: | 2016-11-28 | Release date: | 2017-03-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | X-ray Structure of the Carboplatin-Loaded Apo-Ferritin Nanocage. ACS Med Chem Lett, 8, 2017
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