8K4F
 
 | | DHODH in complex with compound A0 | | Descriptor: | 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine, 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, ACETATE ION, ... | | Authors: | Jian, L, Sun, Q. | | Deposit date: | 2023-07-18 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery and Optimization of Novel h DHODH Inhibitors for the Treatment of Inflammatory Bowel Disease.
J.Med.Chem., 66, 2023
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8K4Q
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7AMA
 | | IL-17A in complex with small molecule modulators | | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide | | Authors: | Hakansson, M, Kimbung, R, Logan, D, Walse, U.B, de Groot, M.J, Andrews, M.D, Dack, K.N, Lambert, M. | | Deposit date: | 2020-10-08 | | Release date: | 2022-04-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
J.Med.Chem., 65, 2022
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7AMG
 | | IL-17A in complex with small molecule modulators | | Descriptor: | (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid, Interleukin-17A | | Authors: | Hakansson, M, Kimbung, R, Logan, D, Walse, U.B, de Groot, M.J, Andrews, M.D, Dack, K.N, Lambert, M. | | Deposit date: | 2020-10-08 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
J.Med.Chem., 65, 2022
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8OUS
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8P01
 | | Crystal structure of human STING ectodomain in complex with BI 7446, a potent cyclic dinucleotide STING agonist with broad-spectrum variant activity for the treatment of cancer | | Descriptor: | 3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one, Stimulator of interferon genes protein | | Authors: | Nar, H. | | Deposit date: | 2023-05-09 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.094 Å) | | Cite: | Discovery of BI 7446: A Potent Cyclic Dinucleotide STING Agonist with Broad-Spectrum Variant Activity for the Treatment of Cancer.
J.Med.Chem., 66, 2023
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8OUR
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUT
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | | Descriptor: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8II0
 | | FACTOR INHIBITING HIF-1 ALPHA in complex with (5-(3-(3-chlorophenyl)isoxazol-5-yl)-3-hydroxypicolinoyl)glycine | | Descriptor: | 2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | Nakashima, Y, Corner, T, Zhang, X, Schofield, C.J. | | Deposit date: | 2023-02-24 | | Release date: | 2024-02-28 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | A Small-Molecule Inhibitor of Factor Inhibiting HIF Binding to a Tyrosine-flip Pocket for the Treatment of Obesity.
Angew.Chem.Int.Ed.Engl., 2024
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8IHZ
 | | FACTOR INHIBITING HIF-1 ALPHA in complex with (5-(1-(3-(4-chlorophenyl)propyl)-1H-1,2,3-triazol-4-yl)-3-hydroxypicolinoyl)glycine | | Descriptor: | 2-[[5-[1-[3-(4-chlorophenyl)propyl]-1,2,3-triazol-4-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | | Authors: | Nakashima, Y, Corner, T, Zhang, X, Schofield, C.J. | | Deposit date: | 2023-02-24 | | Release date: | 2024-02-28 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | A Small-Molecule Inhibitor of Factor Inhibiting HIF Binding to a Tyrosine-flip Pocket for the Treatment of Obesity.
Angew.Chem.Int.Ed.Engl., 2024
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7B3K
 | | Dynamic complex between all-D-enantiomeric peptide D3 with L723P mutant of amyloid precursor protein (APP) 672-726 fragment (amyloid beta 1-55) | | Descriptor: | D3 all D-enantimeric peptide, Isoform L-APP677 of Amyloid-beta precursor protein | | Authors: | Bocharov, E.V, Volynsky, P.E, Okhrimenko, I.S, Urban, A.S. | | Deposit date: | 2020-12-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | All - d - Enantiomeric Peptide D3 Designed for Alzheimer's Disease Treatment Dynamically Interacts with Membrane-Bound Amyloid-beta Precursors.
J.Med.Chem., 64, 2021
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7BPI
 | | The crystal structue of PDE10A complexed with 14 | | Descriptor: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | | Deposit date: | 2020-03-22 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4000864 Å) | | Cite: | Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension.
Acta Pharm Sin B, 10, 2020
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8ZTX
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 6b | | Descriptor: | 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.70033228 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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8ZU2
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8g | | Descriptor: | 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, GLYCINE, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.79888582 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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8ZUL
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8m | | Descriptor: | 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.80026162 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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8ZUD
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8f | | Descriptor: | 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-08 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.50510085 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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6J1L
 | | Crystal Structure Analysis of the ROR gamma(C455E) | | Descriptor: | 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide, Nuclear receptor ROR-gamma | | Authors: | zhang, Y, Li, C.C, wu, X.S. | | Deposit date: | 2018-12-28 | | Release date: | 2019-05-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable ROR gamma Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer.
J.Med.Chem., 62, 2019
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3G8I
 | | Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes | | Descriptor: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | | Authors: | Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | | Deposit date: | 2009-02-12 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Bioorg.Med.Chem.Lett., 19, 2009
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3G9E
 | | Aleglitaar. a new. potent, and balanced dual ppara/g agonist for the treatment of type II diabetes | | Descriptor: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Ruf, A, Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puenterner, K, Raab, S, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | | Deposit date: | 2009-02-13 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Bioorg.Med.Chem.Lett., 19, 2009
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1J8U
 | | Catalytic Domain of Human Phenylalanine Hydroxylase Fe(II) in Complex with Tetrahydrobiopterin | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, FE (II) ION, PHENYLALANINE-4-HYDROXYLASE | | Authors: | Andersen, O.A, Flatmark, T, Hough, E. | | Deposit date: | 2001-05-22 | | Release date: | 2002-05-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High resolution crystal structures of the catalytic domain of human phenylalanine hydroxylase in its catalytically active Fe(II) form and binary complex with tetrahydrobiopterin.
J.Mol.Biol., 314, 2001
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6JPE
 | | Crystal structure of FGFR4 kinase domain with irreversible inhibitor 1 | | Descriptor: | Fibroblast growth factor receptor 4, N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide, SULFATE ION | | Authors: | Chen, X, Dai, S, Zhou, Z, Chen, Y. | | Deposit date: | 2019-03-26 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Development of a Potent and Specific FGFR4 Inhibitor for the Treatment of Hepatocellular Carcinoma.
J.Med.Chem., 63, 2020
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1J8T
 | | Catalytic Domain of Human Phenylalanine Hydroxylase Fe(II) | | Descriptor: | FE (II) ION, PHENYLALANINE-4-HYDROXYLASE | | Authors: | Andersen, O.A, Flatmark, T, Hough, E. | | Deposit date: | 2001-05-22 | | Release date: | 2002-05-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High resolution crystal structures of the catalytic domain of human phenylalanine hydroxylase in its catalytically active Fe(II) form and binary complex with tetrahydrobiopterin.
J.Mol.Biol., 314, 2001
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1JEB
 | | Chimeric Human/Mouse Carbonmonoxy Hemoglobin (Human Zeta2 / Mouse Beta2) | | Descriptor: | CARBON MONOXIDE, HEMOGLOBIN BETA-SINGLE CHAIN, HEMOGLOBIN ZETA CHAIN, ... | | Authors: | Kidd, R.D, Russell, J.E, Watmough, N.J, Baker, E.N, Brittain, T. | | Deposit date: | 2001-06-17 | | Release date: | 2002-01-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The role of beta chains in the control of the hemoglobin oxygen binding function: chimeric human/mouse proteins, structure, and function.
Biochemistry, 40, 2001
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4WYO
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8FGX
 | | Cryo-EM structure of the STAR-0215 Fab in complex with active human plasma kallikrein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein light chain, STAR-0215 Heavy chain, ... | | Authors: | Fuller, J.R, Biris, N, Bista, P. | | Deposit date: | 2022-12-13 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (2.62 Å) | | Cite: | STAR-0215 is a Novel, Long-Acting Monoclonal Antibody Inhibitor of Plasma Kallikrein for the Potential Treatment of Hereditary Angioedema.
J.Pharmacol.Exp.Ther., 387, 2023
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