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PDB: 29 件
8DNK
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BU of 8dnk by Molmil
Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6
分子名称: 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
著者Mohr, C.
登録日2022-07-11
公開日2022-08-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
8DNI
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BU of 8dni by Molmil
Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1
分子名称: (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Mohr, C.
登録日2022-07-11
公開日2022-08-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
8DNJ
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BU of 8dnj by Molmil
Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76
分子名称: 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
著者Mohr, C.
登録日2022-07-11
公開日2022-08-17
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
5IPJ
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BU of 5ipj by Molmil
Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor.
分子名称: 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1
著者Mohr, C.
登録日2016-03-09
公開日2016-06-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
J.Med.Chem., 59, 2016
3LHJ
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BU of 3lhj by Molmil
Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor.
分子名称: Mitogen-activated protein kinase 14, N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
著者Mohr, C, Jordan, S.
登録日2010-01-22
公開日2010-04-14
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3.31 Å)
主引用文献Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase.
J.Med.Chem., 53, 2010
5KZI
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BU of 5kzi by Molmil
Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor.
分子名称: Serine/threonine-protein kinase pim-1, ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
著者Mohr, C.
登録日2016-07-25
公開日2016-11-09
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5EOL
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BU of 5eol by Molmil
Crystal structure of human Pim-1 kinase in complex with a macrocyclic quinoxaline-pyrrolodihydropiperidinone inhibitor
分子名称: GLYCEROL, Serine/threonine-protein kinase pim-1, macrocyclic quinoxaline-pyrrolodihydropiperidinone
著者Mohr, C.
登録日2015-11-10
公開日2016-05-04
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery and Optimization of Macrocyclic Quinoxaline-pyrrolo-dihydropiperidinones as Potent Pim-1/2 Kinase Inhibitors.
Acs Med.Chem.Lett., 7, 2016
6MT0
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BU of 6mt0 by Molmil
Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolodihydropyrrolone inhibitor
分子名称: 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1
著者Mohr, C.
登録日2018-10-18
公開日2019-01-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.
J. Med. Chem., 62, 2019
6OIM
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BU of 6oim by Molmil
Crystal Structure of human KRAS G12C covalently bound to AMG 510
分子名称: AMG 510 (bound form), GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Mohr, C.
登録日2019-04-09
公開日2019-11-06
最終更新日2019-12-18
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献The clinical KRAS(G12C) inhibitor AMG 510 drives anti-tumour immunity.
Nature, 575, 2019
4WSY
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BU of 4wsy by Molmil
Crystal structure of human Pim-1 kinase in complex with a thiazolamine-indazole inhibitor.
分子名称: 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine, GLYCEROL, Serine/threonine-protein kinase pim-1
著者Mohr, C.
登録日2014-10-28
公開日2015-02-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amines as potent PIM inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4WT6
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BU of 4wt6 by Molmil
Crystal structure of human Pim-1 kinase in complex with a thiadiazolamine-indole inhibitor.
分子名称: 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine, GLYCEROL, Serine/threonine-protein kinase pim-1
著者Mohr, C.
登録日2014-10-29
公開日2015-02-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amines as potent PIM inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4WRS
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BU of 4wrs by Molmil
Crystal structure of human Pim-1 kinase in complex with an azaspiro pyrazinyl-indazole inhibitor.
分子名称: 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole, GLYCEROL, Serine/threonine-protein kinase pim-1
著者Mohr, C.
登録日2014-10-25
公開日2015-02-04
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4U6R
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BU of 4u6r by Molmil
Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor.
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide, ...
著者Mohr, C.
登録日2014-07-29
公開日2014-10-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Acs Med.Chem.Lett., 6, 2015
4U79
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BU of 4u79 by Molmil
Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor.
分子名称: Mitogen-activated protein kinase 10, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
著者Mohr, C.
登録日2014-07-30
公開日2014-10-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Acs Med.Chem.Lett., 6, 2015
4TY1
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BU of 4ty1 by Molmil
Crystal structure of human Pim-1 kinase in complex with an aminooxadiazole-indole inhibitor.
分子名称: GLYCEROL, N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine, Serine/threonine-protein kinase pim-1
著者Mohr, C.
登録日2014-07-07
公開日2015-02-04
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The discovery and optimization of aminooxadiazoles as potent Pim kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
3U8W
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BU of 3u8w by Molmil
Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor
分子名称: 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14
著者Mohr, C, Jordan, S.
登録日2011-10-17
公開日2012-08-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Identification of triazolopyridazinones as potent p38alpha inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
6UMI
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BU of 6umi by Molmil
Crystal structure of erenumab Fab-b
分子名称: erenumab Fab heavy chain, IgG1, erenumab Fab light chain
著者Mohr, C.
登録日2019-10-09
公開日2020-02-12
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Molecular Insight into Recognition of the CGRPR Complex by Migraine Prevention Therapy Aimovig (Erenumab).
Cell Rep, 30, 2020
6P8Z
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BU of 6p8z by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor
分子名称: 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ...
著者Mohr, C.
登録日2019-06-08
公開日2019-08-28
最終更新日2019-10-02
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
6UMH
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BU of 6umh by Molmil
Crystal structure of erenumab Fab-a
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-PROPANDIOL, PHOSPHATE ION, ...
著者Mohr, C.
登録日2019-10-09
公開日2020-02-12
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Molecular Insight into Recognition of the CGRPR Complex by Migraine Prevention Therapy Aimovig (Erenumab).
Cell Rep, 30, 2020
6UMJ
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BU of 6umj by Molmil
Crystal structure of erenumab Fab-c
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-BUTANEDIOL, erenumab Fab heavy chain, ...
著者Mohr, C.
登録日2019-10-09
公開日2020-02-12
最終更新日2020-02-26
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Molecular Insight into Recognition of the CGRPR Complex by Migraine Prevention Therapy Aimovig (Erenumab).
Cell Rep, 30, 2020
6UMG
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BU of 6umg by Molmil
Crystal structure of erenumab Fab bound to the extracellular domain of CGRP receptor
分子名称: Calcitonin gene-related peptide type 1 receptor, Receptor activity-modifying protein 1, erenumab Fab heavy chain, ...
著者Mohr, C.
登録日2019-10-09
公開日2020-02-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Molecular Insight into Recognition of the CGRPR Complex by Migraine Prevention Therapy Aimovig (Erenumab).
Cell Rep, 30, 2020
6P8W
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BU of 6p8w by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
分子名称: CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Mohr, C.
登録日2019-06-08
公開日2019-08-28
最終更新日2019-10-02
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
6P8Y
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BU of 6p8y by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
分子名称: 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Mohr, C.
登録日2019-06-08
公開日2019-08-28
最終更新日2019-10-02
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
6P8X
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BU of 6p8x by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
分子名称: 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ...
著者Mohr, C.
登録日2019-06-08
公開日2019-08-28
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
6PGO
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BU of 6pgo by Molmil
Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor
分子名称: 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Mohr, C.
登録日2019-06-24
公開日2019-12-25
最終更新日2020-01-22
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors.
J.Med.Chem., 63, 2020

 

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