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PDB: 3 results

3NTG
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BU of 3ntg by Molmil
Crystal structure of COX-2 with selective compound 23d-(R)
Descriptor: (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wang, J.L, Limburg, D, Graneto, M.J, Carter, J.C, Talley, J.J, Kiefer, J.R.
Deposit date:2010-07-04
Release date:2010-10-27
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
3MQE
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BU of 3mqe by Molmil
Structure of SC-75416 bound at the COX-2 active site
Descriptor: (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R.
Deposit date:2010-04-28
Release date:2010-10-27
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
4HCT
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BU of 4hct by Molmil
Crystal structure of ITK in complex with compound 52
Descriptor: 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK
Authors:Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012

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