7ZFU
| BRD4 in complex with PepLite-Pro | Descriptor: | (2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7R9C
| Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ... | Authors: | Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-06-29 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes. J.Med.Chem., 65, 2022
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8B56
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | Deposit date: | 2022-09-21 | Release date: | 2023-08-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.823 Å) | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors. J.Med.Chem., 65, 2022
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6OIN
| Crystal structure of MYST acetyltransferase domain in complex with inhibitor CTX-124143 | Descriptor: | 2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | Deposit date: | 2019-04-09 | Release date: | 2019-07-03 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A. J.Med.Chem., 62, 2019
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6OIR
| Crystal structure of MYST acetyltransferase domain in complex with inhibitor 62 | Descriptor: | 4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | Deposit date: | 2019-04-09 | Release date: | 2019-07-03 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A. J.Med.Chem., 62, 2019
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6OIO
| Crystal structure of MYST acetyltransferase domain in complex with inhibitor 60 | Descriptor: | Histone acetyltransferase KAT8, N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, ZINC ION | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | Deposit date: | 2019-04-09 | Release date: | 2019-07-03 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A. J.Med.Chem., 62, 2019
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7A6X
| Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56 | Descriptor: | (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | Deposit date: | 2020-08-27 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
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7A6W
| Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z) | Descriptor: | (2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | Deposit date: | 2020-08-27 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
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6OIP
| Crystal structure of MYST acetyltransferase domain in complex with inhibitor 34 | Descriptor: | 2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | Deposit date: | 2019-04-09 | Release date: | 2019-07-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A. J.Med.Chem., 62, 2019
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7RRB
| IDO1 IN COMPLEX WITH COMPOUND 9 | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
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7RRC
| IDO1 IN COMPLEX WITH COMPOUND 14 | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
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6OIQ
| Crystal structure of MYST acetyltransferase domain in complex with inhibitor 63 | Descriptor: | 2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | Deposit date: | 2019-04-09 | Release date: | 2019-07-03 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A. J.Med.Chem., 62, 2019
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8PF9
| Galectin-3C in complex with a triazolesulfane derivative | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ... | Authors: | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | Deposit date: | 2023-06-15 | Release date: | 2023-11-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds. J.Med.Chem., 66, 2023
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8PBF
| Galectin-3C in complex with a triazolesulfane derivative | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, THIOCYANATE ION | Authors: | Kumar, R, Mahanti, M. | Deposit date: | 2023-06-09 | Release date: | 2023-11-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds. J.Med.Chem., 66, 2023
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8RX9
| LTA4 hydrolase in complex with compound3 | Descriptor: | 1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2024-02-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem., 67, 2024
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8RX3
| LTA4 hydrolase in complex with CTX-4430 | Descriptor: | 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2024-02-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem., 67, 2024
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8RX7
| LTA4 hydrolase in complex with compound2 | Descriptor: | 5-(4-phenoxyphenyl)-1~{H}-imidazole, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2024-02-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem., 67, 2024
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8G6Z
| JAK2 crystal structure in complex with Compound 13 | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | Authors: | Miller, S.T, Ellis, D.A. | Deposit date: | 2023-02-16 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility. J.Med.Chem., 66, 2023
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8G8O
| The crystal structure of JAK2 in complex with Compound 31 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Tyrosine-protein kinase JAK2, ... | Authors: | Miller, S.T, Ellis, D.A. | Deposit date: | 2023-02-18 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility. J.Med.Chem., 66, 2023
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8G8X
| X-ray co-crystal structure of compound 27 in with complex JAK2 | Descriptor: | 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol, Tyrosine-protein kinase JAK2 | Authors: | Miller, S.T, Ellis, D.A. | Deposit date: | 2023-02-20 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility. J.Med.Chem., 66, 2023
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8Q2W
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8Q2Q
| Crystal structure of YTHDC1 in complex with Compound 2b (YL_32) | Descriptor: | 2-chloranyl-~{N},9-dimethyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 | Authors: | Bedi, R.K, Li, Y, Caflisch, A. | Deposit date: | 2023-08-03 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
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8Q32
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8Q4U
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8Q38
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