8BO3
 
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | 分子名称: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | 分子名称: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8PP0
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | | 分子名称: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-07-05 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
J.Med.Chem., 67, 2024
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8PY3
 | | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide, ... | | 著者 | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | | 登録日 | 2023-07-24 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structure-Activity Studies of 1,2,4-Oxadiazoles for the Inhibition of the NAD + -Dependent Lysine Deacylase Sirtuin 2.
J.Med.Chem., 67, 2024
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6XCB
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6XCC
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6XCD
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6V0P
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8B75
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6XCE
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7R75
 | | Structure of human SHP2 in complex with compound 16 | | 分子名称: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7D
 | | Structure of human SHP2 in complex with compound 22 | | 分子名称: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7L
 | | Structure of human SHP2 in complex with compound 30 | | 分子名称: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7I
 | | Structure of human SHP2 in complex with compound 27 | | 分子名称: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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6QJ5
 | | X-ray structure of PPARgamma LBD with the ligand NV1380 | | 分子名称: | (2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid, Peroxisome proliferator-activated receptor gamma | | 著者 | Pochetti, G, Montanari, R, Capelli, D. | | 登録日 | 2019-01-22 | | 公開日 | 2020-02-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A Novel N-Substituted Valine Derivative with Unique Peroxisome Proliferator-Activated Receptor gamma Binding Properties and Biological Activities.
J.Med.Chem., 63, 2020
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6XCF
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7MSA
 | | GDC-9545 in complex with estrogen receptor alpha | | 分子名称: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | 登録日 | 2021-05-10 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
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6XUG
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6XUQ
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8E1X
 | | FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) | | 分子名称: | (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide, Fibroblast growth factor receptor 2 | | 著者 | Lei, H.-T, Epling, L.B, Deller, M.C. | | 登録日 | 2022-08-11 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3.
J.Med.Chem., 65, 2022
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6XUE
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7UIC
 | | Mediator-PIC Early (Tail A) | | 分子名称: | Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 15, Mediator of RNA polymerase II transcription subunit 16, ... | | 著者 | Gorbea Colon, J.J, Chen, S.-F, Tsai, K.L, Murakami, K. | | 登録日 | 2022-03-29 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | | 主引用文献 | Structural basis of a transcription pre-initiation complex on a divergent promoter.
Mol.Cell, 83, 2023
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7UIL
 | | Mediator-PIC Early (Tail A/B Dimer) | | 分子名称: | Mediator of RNA polymerase II transcription subunit 1, Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 15, ... | | 著者 | Gorbea Colon, J.J, Chen, S.-F, Tsai, K.L, Murakami, K. | | 登録日 | 2022-03-29 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | | 主引用文献 | Structural basis of a transcription pre-initiation complex on a divergent promoter.
Mol.Cell, 83, 2023
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4ZZN
 | | Human ERK2 in complex with an inhibitor | | 分子名称: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | 著者 | 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. | | 登録日 | 2015-04-10 | | 公開日 | 2015-05-27 | | 最終更新日 | 2015-08-26 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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4ZZM
 | | Human ERK2 in complex with an irreversible inhibitor | | 分子名称: | 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | 著者 | 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. | | 登録日 | 2015-04-10 | | 公開日 | 2015-05-27 | | 最終更新日 | 2015-08-26 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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