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3V5J
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CRYSTAL STRUCTURE OF INTERLEUKIN-2 INDUCIBLE T-CELL KINASE ITK CATALYTIC DOMAIN WITH THIENOPYRAZOLYLINDOLE INHIBITOR 090
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-[2-(morpholin-4-yl)ethoxy]-2-(4lambda~4~-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl}pentan-3-ol, SULFATE ION
Authors:McLean, L.R., Zhang, Y.
Deposit date:2011-12-16
Release date:2012-05-02
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V5L
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CRYSTAL STRUCTURE OF INTERLEUKIN-2 INDUCIBLE T-CELL KINASE ITK CATALYTIC DOMAIN WITH THIENOPYRAZOLYLINDOLE INHIBITOR 542
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION
Authors:McLean, L.R., Zhang, Y.
Deposit date:2011-12-16
Release date:2012-05-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8T
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CRYSTAL STRUCTURE OF INTERLEUKIN-2 INDUCIBLE T-CELL KINASE ITK CATALYTIC DOMAIN WITH THIENOPYRAZOLYLINDOLE INHIBITOR 477
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, SULFATE ION
Authors:McLean, L.R., Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8W
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CRYSTAL STRUCTURE OF INTERLEUKIN-2 INDUCIBLE T-CELL KINASE ITK CATALYTIC DOMAIN WITH THIENOPYRAZOLYLINDOLE INHIBITOR 469
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION
Authors:McLean, L.R., Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3VF8
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE SYK CATALYTIC DOMAIN WITH PYRAZOLYLBENZIMIDAZOLE INHIBITOR 416
Descriptor:Tyrosine-protein kinase SYK, 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
Authors:McLean, L.R., Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3VF9
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE SYK CATALYTIC DOMAIN WITH THIENOPYRAZOLYLINDOLE INHIBITOR 027
Descriptor:Tyrosine-protein kinase SYK, 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
Authors:McLean, L.R., Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
6DUP
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CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7
Descriptor:Nuclear receptor subfamily 1 group I member 2, (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
Authors:Chen, X., Zhang, Y., Mclean, L.R.
Deposit date:2018-06-21
Release date:2018-08-29
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
3JSF
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH HYDROXYQUINOLINE INHIBITOR 638 AT 1.93A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 7-(2-fluorobenzyl)quinolin-8-ol, SULFATE ION
Authors:Mclean, L., Zhang, Y.
Deposit date:2009-09-10
Release date:2009-11-10
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Bioorg.Med.Chem.Lett., 19, 2009
3JSG
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH HYDROXYQUINOLINE INHIBITOR 707 AT 1.58A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 7-(pyridin-3-ylmethyl)quinolin-8-ol, SULFATE ION
Authors:Mclean, L., Zhang, Y.
Deposit date:2009-09-10
Release date:2009-11-10
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Bioorg.Med.Chem.Lett., 19, 2009
3JTU
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH HYDROXYQUINOLINE INHIBITOR 708 AT 1.86A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 7-(pyridin-2-ylmethyl)quinolin-8-ol, SULFATE ION
Authors:Mclean, L., Zhang, Y.
Deposit date:2009-09-14
Release date:2009-11-10
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Bioorg.Med.Chem.Lett., 19, 2009
3KVJ
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CRYSTAL STRUCTURE OF HUMAN DIHYDROOROTATE DEHYDROGENASE (DHODH) WITH AMINO-BENZOIC ACID INHIBITOR 105 AT 1.94A RESOLUTION
Descriptor:Dihydroorotate dehydrogenase, mitochondrial, SULFATE ION, ...
Authors:McLean, L., Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.
Bioorg.Med.Chem.Lett., 20, 2010
3KVK
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CRYSTAL STRUCTURE OF HUMAN DIHYDROOROTATE DEHYDROGENASE (DHODH) WITH AMINO-BENZOIC ACID INHIBITOR 641 AT 2.05A RESOLUTION
Descriptor:Dihydroorotate dehydrogenase, mitochondrial, SULFATE ION, ...
Authors:McLean, L., Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.
Bioorg.Med.Chem.Lett., 20, 2010
3KVL
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CRYSTAL STRUCTURE OF HUMAN DIHYDROOROTATE DEHYDROGENASE (DHODH) WITH AMINO-BENZOIC ACID INHIBITOR 715 AT 1.85A RESOLUTION
Descriptor:Dihydroorotate dehydrogenase, mitochondrial, SULFATE ION, ...
Authors:McLean, L., Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.
Bioorg.Med.Chem.Lett., 20, 2010
3KVM
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CRYSTAL STRUCTURE OF HUMAN DIHYDROOROTATE DEHYDROGENASE (DHODH) WITH AMINO-BENZOIC ACID INHIBITOR 951 AT 2.00A RESOLUTION
Descriptor:Dihydroorotate dehydrogenase, mitochondrial, SULFATE ION, ...
Authors:McLean, L., Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.
Bioorg.Med.Chem.Lett., 20, 2010
3L5P
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH IMIDAZOPYRIDAZINOL INHIBITOR AT 1.80A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol, GLYCEROL, ...
Authors:McLean, L., Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20, 2010
3L5R
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH PHENYLCHROMENONE INHIBITOR AT 1.94A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one, SULFATE ION, ...
Authors:McLean, L., Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20, 2010
3L5S
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH IMIDAZOPYRIMIDINYLPHENYL INHIBITOR AT 1.86A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)-one, SULFATE ION
Authors:McLean, L., Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20, 2010
3L5T
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH THIOPHENEPIPERAZINYLQUINOLINONE INHIBITOR AT 1.86A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile, SULFATE ION
Authors:McLean, L., Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20, 2010
3L5U
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH BENZOTHIAZOLE INHIBITOR AT 1.90A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, SULFATE ION
Authors:McLean, L., Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20, 2010
3L5V
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CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH GLYCEROL AT 1.70A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, GLYCEROL, SULFATE ION
Authors:McLean, L., Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20, 2010
4UMY
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IDH1 R132H IN COMPLEX WITH CPD 1
Descriptor:ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, SULFATE ION, GLYCEROL, ...
Authors:McLean, L., Zhang, Y., Mathieu, M.
Deposit date:2014-05-22
Release date:2014-11-19
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule.
J.Biol.Chem., 290, 2015
4UMX
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IDH1 R132H IN COMPLEX WITH CPD 1
Descriptor:ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Mathieu, M., Marquette, J.P.
Deposit date:2014-05-22
Release date:2014-11-19
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule.
J.Biol.Chem., 290, 2015
5KCX
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PIM-1 KINASE IN COMPLEX WITH A SELECTIVE N-SUBSTITUTED 7-AZAINDOLE INHIBITOR
Descriptor:Serine/threonine-protein kinase pim-1, IMIDAZOLE, ACETATE ION, ...
Authors:Mechin, I., McLean, L.R., Zhang, Y., Wang, R.
Deposit date:2016-06-07
Release date:2017-07-19
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I.
Bioorg. Med. Chem. Lett., 27, 2017