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7TY2
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BU of 7ty2 by Molmil
Crystal Structure of SETD2 Bound to an Indole-based Inhibitor
分子名称: Histone-lysine N-methyltransferase SETD2, N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, ...
著者Farrow, N.A.
登録日2022-02-11
公開日2022-08-31
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.438 Å)
主引用文献Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.
Acs Med.Chem.Lett., 13, 2022
7TY3
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BU of 7ty3 by Molmil
Crystal Structure of SETD2 Bound to an Indole-based Inhibitor
分子名称: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETD2, N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, ...
著者Farrow, N.A.
登録日2022-02-11
公開日2022-08-31
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.
Acs Med.Chem.Lett., 13, 2022
3OTQ
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BU of 3otq by Molmil
Soluble Epoxide Hydrolase in complex with pyrazole antagonist
分子名称: Epoxide hydrolase 2, N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
著者Farrow, N.A.
登録日2010-09-13
公開日2010-10-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Substituted pyrazoles as novel sEH antagonist: investigation of key binding interactions within the catalytic domain.
Bioorg.Med.Chem.Lett., 20, 2010
3I1Y
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BU of 3i1y by Molmil
Crystal Structure of soluble epoxide Hydrolase
分子名称: Epoxide hydrolase 2, N-(3,3-diphenylpropyl)pyridine-3-carboxamide
著者Farrow, N.A.
登録日2009-06-28
公開日2009-10-13
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.469 Å)
主引用文献Structure-based optimization of arylamides as inhibitors of soluble epoxide hydrolase.
J.Med.Chem., 52, 2009
3I28
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BU of 3i28 by Molmil
Crystal Structure of soluble epoxide Hydrolase
分子名称: 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide, Epoxide hydrolase 2
著者Farrow, N.A.
登録日2009-06-29
公開日2009-10-13
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-based optimization of arylamides as inhibitors of soluble epoxide hydrolase.
J.Med.Chem., 52, 2009
3I7G
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BU of 3i7g by Molmil
MMP-13 in complex with a non zinc-chelating inhibitor
分子名称: 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide, CALCIUM ION, Collagenase 3, ...
著者Farrow, N.A.
登録日2009-07-08
公開日2009-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3I7I
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BU of 3i7i by Molmil
MMP-13 in complex with a non zinc-chelating inhibitor
分子名称: CALCIUM ION, Collagenase 3, N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide, ...
著者Farrow, N.A, Margarit, S.M.
登録日2009-07-08
公開日2009-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.208 Å)
主引用文献Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3KOO
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BU of 3koo by Molmil
Crystal Structure of soluble epoxide Hydrolase
分子名称: Epoxide hydrolase 2, N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
著者Farrow, N.A.
登録日2009-11-13
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.791 Å)
主引用文献Optimization of piperidyl-ureas as inhibitors of soluble epoxide hydrolase.
Bioorg.Med.Chem.Lett., 20, 2010
7JU8
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BU of 7ju8 by Molmil
X-ray structure of MMP-13 in Complex with 4-(1,2,3-thiadiazol-4-yl)pyridine
分子名称: 4-(1,2,3-thiadiazol-4-yl)pyridine, CALCIUM ION, Collagenase 3, ...
著者Farrow, N.A.
登録日2020-08-19
公開日2021-08-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Indole Inhibitors of MMP-13 for Arthritic Disorders
Acs Omega, 6, 2021
7LZD
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BU of 7lzd by Molmil
Crystal Structure of SETD2 bound to Compound 35
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETD2, ...
著者Farrow, N.A, Boriack-Sjodin, P.
登録日2021-03-09
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.
Acs Med.Chem.Lett., 12, 2021
7LZF
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BU of 7lzf by Molmil
Crystal Structure of SETD2 bound to Compound 57
分子名称: 1,2-ETHANEDIOL, 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide, Histone-lysine N-methyltransferase SETD2, ...
著者Farrow, N.A, Boriack-Sjodin, P.
登録日2021-03-09
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.
Acs Med.Chem.Lett., 12, 2021
7LZB
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BU of 7lzb by Molmil
Crystal Structure of SETD2 bound to Compound 2
分子名称: BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETD2, N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide, ...
著者Farrow, N.A, Boriack-Sjodin, P.
登録日2021-03-09
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.
Acs Med.Chem.Lett., 12, 2021
5BPA
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BU of 5bpa by Molmil
X-RAY Co-structure of MMP-13 with 4-[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}formamido)methyl]benzoate
分子名称: 4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid, CALCIUM ION, Collagenase 3, ...
著者Farrow, N.A, Margarit, S.M.
登録日2015-05-27
公開日2015-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
5BOT
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BU of 5bot by Molmil
X-RAY Co-structure of MMP-13 with ethyl 5-carbamoyl-1H-indole-2-carboxylate
分子名称: CALCIUM ION, Collagenase 3, ZINC ION, ...
著者Farrow, N.A, Padyana, A.K.
登録日2015-05-27
公開日2015-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
5BOY
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BU of 5boy by Molmil
X-RAY Co-structure of MMP-13 with ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-Carboxylate
分子名称: CALCIUM ION, Collagenase 3, ZINC ION, ...
著者Farrow, N.A.
登録日2015-05-27
公開日2015-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
6U6U
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BU of 6u6u by Molmil
IL36R extracellular domain in complex with BI655130 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BI00655130 Fab heavy chain, ...
著者Larson, E.T, Farrow, N.A.
登録日2019-08-30
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献X-ray crystal structure localizes the mechanism of inhibition of an IL-36R antagonist monoclonal antibody to interaction with Ig1 and Ig2 extra cellular domains.
Protein Sci., 29, 2020
3S0N
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BU of 3s0n by Molmil
Crystal Structure of Human Chymase with Benzimidazolone Inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid, Chymase, ...
著者Qian, K.C, Farrow, N.A, Padyana, A.K.
登録日2011-05-13
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Benzimidazolone as potent chymase inhibitor: Modulation of reactive metabolite formation in the hydrophobic (P(1)) region.
Bioorg.Med.Chem.Lett., 21, 2011
5E4G
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BU of 5e4g by Molmil
Crystal structure of human growth differentiation factor 11 (GDF-11)
分子名称: Growth/differentiation factor 11, TETRAETHYLENE GLYCOL
著者Padyana, A.K, Vaidialingam, B, Hayes, D.B, Gupta, P, Franti, M, Farrow, N.A.
登録日2015-10-06
公開日2016-03-09
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of human GDF11.
Acta Crystallogr.,Sect.F, 72, 2016
1FT4
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BU of 1ft4 by Molmil
PHOTOCHEMICALLY-ENHANCED BINDING OF SMALL MOLECULES TO THE TUMOR NECROSIS FACTOR RECEPTOR-1
分子名称: 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE, SOLUBLE TUMOR NECROSIS FACTOR RECEPTOR 1
著者Muckelbauer, J.K, Chang, C.-H.
登録日2000-09-11
公開日2001-10-12
最終更新日2017-10-04
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Photochemically enhanced binding of small molecules to the tumor necrosis factor receptor-1 inhibits the binding of TNF-alpha.
Proc.Natl.Acad.Sci.USA, 98, 2001
5VB3
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BU of 5vb3 by Molmil
X-ray structure of nuclear receptor ROR-gammat Ligand Binding Domain + SRC2 peptide
分子名称: Nuclear receptor ROR-gamma, SRC2 chimera, SODIUM ION
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
5VB7
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BU of 5vb7 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide
分子名称: N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea, Nuclear receptor ROR-gamma, SRC2 chimera, ...
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.335 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
5VB6
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BU of 5vb6 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide
分子名称: N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide, Nuclear receptor ROR-gamma, SRC2 chimera, ...
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.041 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
5VB5
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BU of 5vb5 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide
分子名称: N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide, Nuclear receptor ROR-gamma, SRC2 chimera, ...
著者Li, X.
登録日2017-03-28
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.226 Å)
主引用文献Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
4K69
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BU of 4k69 by Molmil
Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid
分子名称: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ...
著者Collins, B.K, Padyana, A.K.
登録日2013-04-15
公開日2013-05-29
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
4K60
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BU of 4k60 by Molmil
Crystal Structure of Human Chymase in Complex with Fragment 6-bromo-1,3-dihydro-2H-indol-2-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromo-1,3-dihydro-2H-indol-2-one, Chymase, ...
著者Collins, B.K, Padyana, A.K.
登録日2013-04-15
公開日2013-05-29
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013

 

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