7UC7
 
 | | Stat5a Core in complex with Compound 17 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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4TQN
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7N66
 | | BACE-1 in complex with ligand 12 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-07 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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8P05
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92 | | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
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8P04
 | | Crystal structure of human CLK1 in complex with Leucettinib-92 | | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
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4ZZN
 | | Human ERK2 in complex with an inhibitor | | Descriptor: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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4ZZO
 | | Human ERK2 in complex with an irreversible inhibitor | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | | Deposit date: | 2020-09-14 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
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8PF3
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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8PF4
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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8PF5
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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7JVM
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4ZZM
 | | Human ERK2 in complex with an irreversible inhibitor | | Descriptor: | 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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6GBW
 | | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2018-04-16 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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4GXS
 | | Ligand binding domain of GluA2 (AMPA/glutamate receptor) bound to (-)-kaitocephalin | | Descriptor: | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline, Glutamate receptor 2, ZINC ION | | Authors: | Ahmed, A.H, Oswald, R.E. | | Deposit date: | 2012-09-04 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9634 Å) | | Cite: | The structure of (-)-kaitocephalin bound to the ligand binding domain of the (S)-alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA)/glutamate receptor, GluA2.
J.Biol.Chem., 287, 2012
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8HTR
 | | Crystal structure of Bcl2 in complex with S-9c | | Descriptor: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | | Deposit date: | 2022-12-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
J.Med.Chem., 67, 2024
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8HTS
 | | Crystal structure of Bcl2 in complex with S-10r | | Descriptor: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | | Deposit date: | 2022-12-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
J.Med.Chem., 67, 2024
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7AIY
 | | Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.937 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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8HTV
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a | | Descriptor: | 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone, 3C-like proteinase | | Authors: | Su, H.X, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group.
J.Med.Chem., 66, 2023
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6Q0D
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Dranow, D.M, Davies, D.R. | | Deposit date: | 2019-08-01 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6T9C
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7QHL
 | | Crystal structure of Cyclin-dependent kinase 2/cyclin A in complex with 3,5,7-Substituted pyrazolo[4,3-d]pyrimidine inhibitor 24 | | Descriptor: | 1,2-ETHANEDIOL, 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine, Cyclin-A2, ... | | Authors: | Djukic, S, Skerlova, J, Rezacova, P. | | Deposit date: | 2021-12-13 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 3,5,7-Substituted Pyrazolo[4,3- d ]Pyrimidine Inhibitors of Cyclin-Dependent Kinases and Cyclin K Degraders.
J.Med.Chem., 65, 2022
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6XXN
 | | Crystal structure of NB7, a nanobody targeting prostate specific membrane antigen | | Descriptor: | NB_7_a,b,c,f, NB_7_g, NB_7_h, ... | | Authors: | Shahar, A, Rosenfeld, L, Papo, N. | | Deposit date: | 2020-01-28 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Nanobodies Targeting Prostate-Specific Membrane Antigen for the Imaging and Therapy of Prostate Cancer.
J.Med.Chem., 63, 2020
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4WT2
 | | Co-crystal Structure of MDM2 in Complex with AM-7209 | | Descriptor: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-10-30 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction.
J.Med.Chem., 57, 2014
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4X6S
 | | Grb7 SH2 domain with phosphotyrosine mimetic inhibitor peptide | | Descriptor: | Growth factor receptor-bound protein 7, Phosphotyrosine mimetic inhibitor peptide G7-TEM1 | | Authors: | Watson, G.M, Panjikar, S, Wilce, M.C, Wilce, J.A. | | Deposit date: | 2014-12-09 | | Release date: | 2015-09-23 | | Last modified: | 2015-10-28 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Cyclic Peptides Incorporating Phosphotyrosine Mimetics as Potent and Specific Inhibitors of the Grb7 Breast Cancer Target.
J.Med.Chem., 58, 2015
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