6Y80
 
 | | Fragment KCL_916 in complex with MAP kinase p38-alpha | | 分子名称: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-02 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6Y7X
 | | Fragment KCL_771 in complex with MAP kinase p38-alpha | | 分子名称: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-02 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6YCW
 | | Fragment KCL_K767 in complex with MAP kinase p38-alpha | | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-19 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6Y7W
 | | Fragment KCL_1337 in complex with MAP kinase p38-alpha | | 分子名称: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-02 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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8U2E
 | | Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide | | 分子名称: | (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Gajewski, S, Clifton, M.C. | | 登録日 | 2023-09-05 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
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8U2D
 | | Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide | | 分子名称: | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Gajewski, S, Clifton, M.C. | | 登録日 | 2023-09-05 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
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6YCU
 | | Fragment KCL_K777 in complex with MAP kinase p38-alpha | | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-19 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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7W4Y
 | | Crystal structure of PDE4D catalytic domain complexed with 33a | | 分子名称: | (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Huang, Y.-Y, Luo, H.-B. | | 登録日 | 2021-11-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10002947 Å) | | 主引用文献 | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
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7W4X
 | | Crystal structure of PDE4D catalytic domain complexed with 17 | | 分子名称: | (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Huang, Y.-Y, Luo, H.-B. | | 登録日 | 2021-11-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.20007324 Å) | | 主引用文献 | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
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7YC9
 | | Co-crystal structure of BTK kinase domain with inhibitor | | 分子名称: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | 著者 | Zhou, X. | | 登録日 | 2022-07-01 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
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7ZBV
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7Z5U
 | | Crystal structure of the peptidase domain of collagenase G from Clostridium histolyticum in complex with a hydroxamate-based inhibitor | | 分子名称: | (2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide, CALCIUM ION, Collagenase ColG, ... | | 著者 | Schoenauer, E, Brandstetter, H. | | 登録日 | 2022-03-10 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases.
J.Med.Chem., 65, 2022
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6YJM
 | | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with the Inhibitor GLPG1972 | | 分子名称: | (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | | 著者 | Goepfert, A, Leonard, P, Triballeau, N, Fleury, D, Mollat, P, Lamers, M. | | 登録日 | 2020-04-03 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis.
J.Med.Chem., 64, 2021
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6YUW
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 454 | | 分子名称: | 1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | 著者 | Ruza, R.R, Hillier, J, Jones, E.Y. | | 登録日 | 2020-04-27 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YV2
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 598 | | 分子名称: | (3~{R})-1-phenylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Ruza, R.R, Hillier, J, Jones, E.Y. | | 登録日 | 2020-04-27 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YXI
 | | Structure of Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Vecchia, L, Jones, E.Y, Ruza, R.R, Hillier, J, Zhao, Y. | | 登録日 | 2020-05-01 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YV4
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 686 | | 分子名称: | 1,2-ETHANEDIOL, 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Hillier, J, Ruza, R.R, Jones, E.Y. | | 登録日 | 2020-04-27 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YV0
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 587 | | 分子名称: | (3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Ruza, R.R, Hillier, J, Jones, E.Y. | | 登録日 | 2020-04-27 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YUY
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 471 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | | 著者 | Hillier, J, Ruza, R.R, Jones, E.Y. | | 登録日 | 2020-04-27 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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7OSD
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7OS8
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6YSK
 | | 1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum | | 分子名称: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | | 登録日 | 2020-04-22 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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8PF9
 | | Galectin-3C in complex with a triazolesulfane derivative | | 分子名称: | (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, ... | | 著者 | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | | 登録日 | 2023-06-15 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Kumar, R, Mahanti, M. | | 登録日 | 2023-06-09 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | 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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8CU6
 | | Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517 | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol, Adenosine receptor A2a,Soluble cytochrome b562, ... | | 著者 | Shiriaeva, A, Park, D.-J, Kim, G, Lee, Y, Hou, X, Jarhad, D.B, Kim, G, Yu, J, Hyun, Y.E, Kim, W, Gao, Z.-G, Jacobson, K.A, Han, G.W, Stevens, R.C, Jeong, L.S, Choi, S, Cherezov, V. | | 登録日 | 2022-05-16 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | GPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A 2A Adenosine Receptor.
J.Med.Chem., 65, 2022
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