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7R53
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BU of 7r53 by Molmil
Crystal structure of human TLR8 in complex with Compound 15
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine, Toll-like receptor 8, ...
著者Faller, M, Zink, F.
登録日2022-02-10
公開日2022-03-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.121 Å)
主引用文献Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist.
Acs Med.Chem.Lett., 13, 2022
7R52
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BU of 7r52 by Molmil
Crystal structure of human TLR8 in complex with Compound 2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-methoxy-6-pyridin-4-yl-1~{H}-indole, Toll-like receptor 8, ...
著者Faller, M, Zink, F.
登録日2022-02-10
公開日2022-03-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.943 Å)
主引用文献Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist.
Acs Med.Chem.Lett., 13, 2022
7R54
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BU of 7r54 by Molmil
Crystal structure of human TLR8 in complex with Compound 4
分子名称: (5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ...
著者Faller, M, Zink, F.
登録日2022-02-10
公開日2022-03-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.836 Å)
主引用文献Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist.
Acs Med.Chem.Lett., 13, 2022
5CY3
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BU of 5cy3 by Molmil
SYK catalytic domain complexed with a potent and orally bioavailable benzisothiazole inhibitor
分子名称: (5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one, Tyrosine-protein kinase SYK
著者Lee, C.C.
登録日2015-07-30
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Bioorg.Med.Chem.Lett., 25, 2015
5CXH
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BU of 5cxh by Molmil
SYK catalytic domain complexed with a potent orally bioavailable thiazole inhibitor
分子名称: (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one, Tyrosine-protein kinase SYK
著者Lee, C.C.
登録日2015-07-29
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Bioorg.Med.Chem.Lett., 25, 2015
6FZU
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BU of 6fzu by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
著者Kallen, J.
登録日2018-03-15
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G05
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BU of 6g05 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
分子名称: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
著者Kallen, J.
登録日2018-03-16
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G3C
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BU of 6g3c by Molmil
Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2
分子名称: 1,2-ETHANEDIOL, 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one, Tyrosine-protein kinase
著者Dekker, C, Hinniger, A.
登録日2018-03-24
公開日2019-03-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
Acs Chem.Biol., 14, 2019
6G07
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BU of 6g07 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
著者Kallen, J.
登録日2018-03-16
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
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