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8VKZ
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BU of 8vkz by Molmil
Crystal structure of Glucocorticoid Receptor in complex with an inhibitor
分子名称: (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, Glucocorticoid receptor, Nuclear receptor coactivator 2
著者Judge, R.A, Hobson, A.D.
登録日2024-01-10
公開日2024-01-24
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.133 Å)
主引用文献Minimising the payload solvent exposed hydrophobic surface area optimises the antibody-drug conjugate properties.
Rsc Med Chem, 15, 2024
6E99
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BU of 6e99 by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor.
分子名称: 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A, Hobson, A.D.
登録日2018-07-31
公開日2018-11-14
最終更新日2019-01-16
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6ED6
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BU of 6ed6 by Molmil
Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 2
著者Judge, R.A, Hobson, A.D.
登録日2018-08-08
公開日2018-11-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6E9W
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BU of 6e9w by Molmil
Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION
著者Judge, R.A, Hobson, A.D.
登録日2018-08-01
公開日2018-11-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.96 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6E9L
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BU of 6e9l by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A, Hobson, A.D.
登録日2018-08-01
公開日2018-11-14
最終更新日2019-01-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
4QPS
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BU of 4qps by Molmil
Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol-5-yl]-acrylamide
分子名称: N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide, Tyrosine-protein kinase JAK3
著者Argiriadi, M.A, Goedken, E.R.
登録日2014-06-24
公開日2015-01-14
最終更新日2015-03-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Tricyclic Covalent Inhibitors Selectively Target Jak3 through an Active Site Thiol.
J.Biol.Chem., 290, 2015
5VHB
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BU of 5vhb by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor
分子名称: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A.
登録日2017-04-12
公開日2018-01-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19, 2018
5VIB
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BU of 5vib by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors
分子名称: 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A.
登録日2017-04-14
公開日2018-01-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19, 2018
5VI9
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BU of 5vi9 by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors
分子名称: N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A.
登録日2017-04-14
公開日2018-01-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19, 2018
6X81
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BU of 6x81 by Molmil
Crystal Structure of TNFalpha with isoquinoline compound 2
分子名称: Tumor necrosis factor, [4-(isoquinolin-8-yl)phenyl]acetonitrile
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
6X85
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BU of 6x85 by Molmil
Crystal Structure of TNFalpha with indolinone compound 9
分子名称: 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
6X82
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BU of 6x82 by Molmil
Crystal Structure of TNFalpha with isoquinoline compound 4
分子名称: 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline, Tumor necrosis factor
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
6X86
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BU of 6x86 by Molmil
Crystal Structure of TNFalpha with indolinone compound 11
分子名称: 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile, Tumor necrosis factor
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
6X83
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BU of 6x83 by Molmil
Crystal Structure of TNFalpha with fragment compound 6
分子名称: 1-benzyl-1H-benzimidazole, Tumor necrosis factor
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.83 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021

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件を2024-07-31に公開中

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