PDB: 4983 件ウェブページステータス検索Chemie searchBIRD

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7QR9	Crystal structure of CK1 delta in complex with PK-09-82 分子名称: 1,2-ETHANEDIOL, 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta, ... 著者 Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2022-01-10 公開日 2023-01-18 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity. Angew.Chem.Int.Ed.Engl., 62, 2023
7QRB	Crystal structure of CK1 delta in complex with PK-09-129 分子名称: 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide, Casein kinase I isoform delta, SULFATE ION 著者 Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2022-01-10 公開日 2023-01-18 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity. Angew.Chem.Int.Ed.Engl., 62, 2023
2LGC	Joint NMR and X-ray refinement reveals the structure of a novel dibenzo[a,d]cycloheptenone inhibitor/p38 MAP kinase complex in solution 分子名称: Mitogen-activated protein kinase 14 著者 Habeck, M. 登録日 2011-07-25 公開日 2012-07-25 最終更新日 2024-05-15 実験手法 SOLUTION NMR 主引用文献 Inferential NMR/X-ray-based structure determination of a dibenzo[a,d]cycloheptenone inhibitor-p38alpha MAP kinase complex in solution Angew.Chem.Int.Ed.Engl., 51, 2012
2LAV	NMR solution structure of human Vaccinia-Related Kinase 1 分子名称: Vaccinia-related kinase 1 著者 Shin, J, Yoon, H.S. 登録日 2011-03-21 公開日 2011-05-04 最終更新日 2024-05-15 実験手法 SOLUTION NMR 主引用文献 NMR Solution Structure of Human Vaccinia-related Kinase 1 (VRK1) Reveals the C-terminal Tail Essential for Its Structural Stability and Autocatalytic Activity. J.Biol.Chem., 286, 2011
7JXY	Structure of TTBK1 kinase domain in complex with Compound 18 分子名称: (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 著者 Chodaprambil, J.V. 登録日 2020-08-28 公開日 2021-05-19 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo. J.Med.Chem., 64, 2021
7JXX	Structure of TTBK1 kinase domain in complex with Compound 3 分子名称: 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 著者 Chodaprambil, J.V. 登録日 2020-08-28 公開日 2021-05-19 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.56 Å) 主引用文献 Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo. J.Med.Chem., 64, 2021
7S1N	N-Aromatic-Substituted Indazole Derivatives as Brain Penetrant and Orally Bioavailable JNK3 Inhibitors 分子名称: 4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide, Mitogen-activated protein kinase 10 著者 Park, H. 登録日 2021-09-02 公開日 2021-11-03 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.11 Å) 主引用文献 N -Aromatic-Substituted Indazole Derivatives as Brain-Penetrant and Orally Bioavailable JNK3 Inhibitors. Acs Med.Chem.Lett., 12, 2021
7RWE	Crystal structure of CDK2 liganded with compound GPHR787 分子名称: 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-08-19 公開日 2022-08-24 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
7RWF	Crystal structure of CDK2 in complex with TW8672 分子名称: 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-08-19 公開日 2022-08-24 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
7KL2	Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) 分子名称: Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, NMDA 2B 著者 Ozden, C, Stratton, M.M, Garman, S.C. 登録日 2020-10-28 公開日 2020-12-23 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.56 Å) 主引用文献 Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) To Be Published
7RXO	Crystal structure of CDK2 liganded with compound WN333 分子名称: 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-08-23 公開日 2022-08-31 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.38 Å) 主引用文献 Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
7S25	ROCK1 IN COMPLEX WITH LIGAND G4998 分子名称: 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 著者 Ganichkin, O, Harris, S.F, Steinbacher, S. 登録日 2021-09-03 公開日 2022-10-05 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.337 Å) 主引用文献 Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
7S4T	Crystal structure of CDK2 liganded with compound EF2252 分子名称: 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-09-09 公開日 2022-09-21 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.91 Å) 主引用文献 Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
7S26	ROCK1 IN COMPLEX WITH LIGAND G5018 分子名称: 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 著者 Ganichkin, O, Harris, S.F, Steinbacher, S. 登録日 2021-09-03 公開日 2022-10-05 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (2.744 Å) 主引用文献 Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
7SA0	Crystal structure of CDK2 liganded with compound EF4195 分子名称: 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-09-21 公開日 2022-10-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
7S9X	Crystal structure of CDK2 liganded with compound WN378 分子名称: 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-09-21 公開日 2022-10-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.69 Å) 主引用文献 Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
7KL1	Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) 分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... 著者 Ozden, C, Stratton, M.M, Garman, S.C. 登録日 2020-10-28 公開日 2020-12-23 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
7S84	Crystal structure of CDK2 liganded with compound TW8972 分子名称: 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-09-17 公開日 2022-09-28 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
7S7A	Crystal structure of CDK2 liganded with compound EF3019 分子名称: 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-09-15 公開日 2022-09-28 最終更新日 2024-04-10 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
7S85	Crystal structure of CDK2 liganded with compound WN316 分子名称: 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 著者 Sun, L, Schonbrunn, E. 登録日 2021-09-17 公開日 2022-09-28 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.98 Å) 主引用文献 Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
7KL0	Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) 分子名称: 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, ... 著者 Ozden, C, Stratton, M.M, Garman, S.C. 登録日 2020-10-28 公開日 2020-12-23 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
7KSI	Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors 分子名称: 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide, Mitogen-activated protein kinase 10 著者 Park, H. 登録日 2020-11-23 公開日 2021-03-03 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.726 Å) 主引用文献 Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. Acs Med.Chem.Lett., 12, 2021
7KSK	Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors 分子名称: 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide, Mitogen-activated protein kinase 10 著者 Park, H. 登録日 2020-11-23 公開日 2021-03-03 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.84 Å) 主引用文献 Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. Acs Med.Chem.Lett., 12, 2021
7KSJ	Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors 分子名称: 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide, Mitogen-activated protein kinase 10 著者 Park, H. 登録日 2020-11-23 公開日 2021-03-03 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.06 Å) 主引用文献 Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. Acs Med.Chem.Lett., 12, 2021
7L26	HPK1 IN COMPLEX WITH COMPOUND 38 分子名称: 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 著者 Lesburg, C.A. 登録日 2020-12-16 公開日 2021-03-17 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett., 12, 2021

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