7OKA
 
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14 | | 分子名称: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ... | | 著者 | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | 登録日 | 2021-05-17 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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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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6Y81
 | | Fragment KCL_1088 in complex with MAP kinase p38-alpha | | 分子名称: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-03 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.54 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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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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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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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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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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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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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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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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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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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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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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8T6D
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-15 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6G
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nugyen, V, Wilbur, J.D. | | 登録日 | 2023-06-15 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8W5C
 | | Crystal structure of FGFR4 kinase domain in complex with 8K | | 分子名称: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide | | 著者 | Zhang, Z.M, Huang, H.S. | | 登録日 | 2023-08-26 | | 公開日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
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6MVP
 | | HCV NS5B 1b N316 bound to Compound 18 | | 分子名称: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | | 著者 | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | 登録日 | 2018-10-26 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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6Z10
 | | Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid, CHLORIDE ION, ... | | 著者 | Haffke, M, Villard, F. | | 登録日 | 2020-05-11 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.269 Å) | | 主引用文献 | Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure.
J.Med.Chem., 63, 2020
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6XCF
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6XCB
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6XCC
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7P6N
 | | ROCK2 IN COMPLEX WITH COMPOUND 12 | | 分子名称: | Rho-associated protein kinase 2, ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide | | 著者 | Maillard, M.C. | | 登録日 | 2021-07-16 | | 公開日 | 2022-07-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Identification of a Potent, Selective, and Brain-Penetrant Rho Kinase Inhibitor and its Activity in a Mouse Model of Huntington's Disease.
J.Med.Chem., 65, 2022
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