3JUY
 
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | 分子名称: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | 登録日 | 2023-11-03 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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5EK0
 | | Human Nav1.7-VSD4-NavAb in complex with GX-936. | | 分子名称: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide, Chimera of bacterial Ion transport protein and human Sodium channel protein type 9 subunit alpha | | 著者 | Ahuja, S, Mukund, S, Starovasnik, M.A, Koth, C.M, Payandeh, J. | | 登録日 | 2015-11-03 | | 公開日 | 2015-12-23 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.53 Å) | | 主引用文献 | Structural basis of Nav1.7 inhibition by an isoform-selective small-molecule antagonist.
Science, 350, 2015
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6XDB
 | | Crystal structure of IRE1a in complex with G-6904 | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Wallweber, H.A, Weiru, W. | | 登録日 | 2020-06-10 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
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6XDF
 | | Crystal structure of IRE1a in complex with G-4100 | | 分子名称: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Steinbacher, S, Wang, W. | | 登録日 | 2020-06-10 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
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6XDD
 | | Crystal structure of IRE1 in complex with G-3053 | | 分子名称: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Ackerly-Wallweber, H, Wang, W. | | 登録日 | 2020-06-10 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
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5CEI
 | | Crystal structure of CDK8:Cyclin C complex with compound 22 | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide, Cyclin-C, ... | | 著者 | Kiefer, J.R, Schneider, E.V, Maskos, K, Koehler, M.F.T. | | 登録日 | 2015-07-06 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells.
Acs Med.Chem.Lett., 7, 2016
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6W39
 | | Structure of unphosphorylated IRE1 in complex with G-1749 | | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | | 著者 | Ferri, E, Wang, W, Joachim, R, Mortara, K. | | 登録日 | 2020-03-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.736 Å) | | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6W3B
 | | Structure of apo unphosphorylated IRE1 | | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W. | | 登録日 | 2020-03-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6W3K
 | | Structure of unphosphorylated human IRE1 bound to G-9807 | | 分子名称: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Lammens, A, Wang, W, Ferri, E, Rudolph, J. | | 登録日 | 2020-03-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6W3E
 | | Structure of phosphorylated IRE1 in complex with G-0701 | | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1, methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | | 著者 | Ferri, E, Wang, W, Joachim, R, Mortara, K. | | 登録日 | 2020-03-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.737 Å) | | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6W3A
 | | Structure of unphosphorylated IRE1 in complex with G-7658 | | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1, ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide | | 著者 | Ferri, E, Wang, W, Joachim, R, Mortara, K. | | 登録日 | 2020-03-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.606 Å) | | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6W3C
 | | Structure of phosphorylated apo IRE1 | | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J. | | 登録日 | 2020-03-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6AY5
 | | CREBBP bromodomain in complex with Cpd17 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbenzo[d]thiazol-2(3H)-one) | | 分子名称: | 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | 著者 | Murray, J.M. | | 登録日 | 2017-09-07 | | 公開日 | 2018-02-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
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6AY3
 | | CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide) | | 分子名称: | 1,2-ETHANEDIOL, 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide, CREB-binding protein, ... | | 著者 | Murray, J.M. | | 登録日 | 2017-09-07 | | 公開日 | 2018-02-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.391 Å) | | 主引用文献 | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
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6AXQ
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5UQV
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5UQX
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5W0E
 | | CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | | 分子名称: | 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, CREB-binding protein | | 著者 | Murray, J.M. | | 登録日 | 2017-05-30 | | 公開日 | 2018-02-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
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