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3V8W
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BU of 3v8w by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469
Descriptor: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2023-09-13
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
3V5L
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BU of 3v5l by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 542
Descriptor: 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-16
Release date:2012-05-02
Last modified:2023-09-13
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
3V5J
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BU of 3v5j by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 090
Descriptor: 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-16
Release date:2012-05-02
Last modified:2023-09-13
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
3VF9
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BU of 3vf9 by Molmil
Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Thienopyrazolylindole Inhibitor 027
Descriptor: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, Tyrosine-protein kinase SYK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2024-02-28
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
3V8T
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BU of 3v8t by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477
Descriptor: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2023-09-13
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
3VF8
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BU of 3vf8 by Molmil
Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Pyrazolylbenzimidazole Inhibitor 416
Descriptor: 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea, Tyrosine-protein kinase SYK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2024-02-28
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
6DUP
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BU of 6dup by Molmil
CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7
Descriptor: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2
Authors:Chen, X, Zhang, Y, Mclean, L.R.
Deposit date:2018-06-21
Release date:2018-08-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
3JTU
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BU of 3jtu by Molmil
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 708 at 1.86a resolution
Descriptor: 7-(pyridin-2-ylmethyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION
Authors:Mclean, L, Zhang, Y.
Deposit date:2009-09-14
Release date:2009-11-10
Last modified:2024-10-09
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
3JSF
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BU of 3jsf by Molmil
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 638 at 1.93a resolution
Descriptor: 7-(2-fluorobenzyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION
Authors:Mclean, L, Zhang, Y.
Deposit date:2009-09-10
Release date:2009-11-10
Last modified:2023-09-06
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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BU of 3jsg by Molmil
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 707 at 1.58a resolution
Descriptor: 7-(pyridin-3-ylmethyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION
Authors:Mclean, L, Zhang, Y.
Deposit date:2009-09-10
Release date:2009-11-10
Last modified:2024-11-20
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
3L5T
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BU of 3l5t by Molmil
Crystal structure of macrophage migration inhibitory factor (MIF) with thiophenepiperazinylquinolinone inhibitor at 1.86A resolution
Descriptor: 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile, Macrophage migration inhibitory factor, SULFATE ION
Authors:McLean, L, Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2023-09-06
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
3L5R
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BU of 3l5r by Molmil
Crystal structure of macrophage migration inhibitory factor (MIF) with phenylchromenone inhibitor at 1.94A resolution
Descriptor: 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one, GLYCEROL, Macrophage migration inhibitory factor, ...
Authors:McLean, L, Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2023-09-06
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
3L5U
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BU of 3l5u by Molmil
Crystal structure of macrophage migration inhibitory factor (MIF) with benzothiazole inhibitor at 1.90A resolution
Descriptor: 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, Macrophage migration inhibitory factor, SULFATE ION
Authors:McLean, L, Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2023-09-06
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
3L5S
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BU of 3l5s by Molmil
Crystal structure of macrophage migration inhibitory factor (MIF) with imidazopyrimidinylphenyl inhibitor at 1.86A resolution
Descriptor: 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)-one, Macrophage migration inhibitory factor, SULFATE ION
Authors:McLean, L, Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2023-09-06
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
3L5V
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BU of 3l5v by Molmil
Crystal structure of macrophage migration inhibitory factor (MIF) with glycerol at 1.70A resolution
Descriptor: GLYCEROL, Macrophage migration inhibitory factor, SULFATE ION
Authors:McLean, L, Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2023-09-06
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
3L5P
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BU of 3l5p by Molmil
Crystal structure of macrophage migration inhibitory factor (MIF) with imidazopyridazinol inhibitor at 1.80A resolution
Descriptor: 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol, GLYCEROL, Macrophage migration inhibitory factor, ...
Authors:McLean, L, Zhang, Y.
Deposit date:2009-12-22
Release date:2010-03-09
Last modified:2023-09-06
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
3KVM
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BU of 3kvm by Molmil
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 951 at 2.00A resolution
Descriptor: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid, ACETATE ION, ...
Authors:McLean, L, Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2023-09-06
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
3KVL
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BU of 3kvl by Molmil
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 715 at 1.85A resolution
Descriptor: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid, ACETATE ION, ...
Authors:McLean, L, Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2023-09-06
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
3KVK
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BU of 3kvk by Molmil
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 641 at 2.05A resolution
Descriptor: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid, Dihydroorotate dehydrogenase, ...
Authors:McLean, L, Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2023-09-06
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
3KVJ
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BU of 3kvj by Molmil
Crystal Structure of Human Dihydroorotate Dehydrogenase (DHODH) with Amino-Benzoic Acid Inhibitor 105 at 1.94A Resolution
Descriptor: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid, ACETATE ION, ...
Authors:McLean, L, Zhang, Y.
Deposit date:2009-11-30
Release date:2010-03-02
Last modified:2023-09-06
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
4UMY
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BU of 4umy by Molmil
IDH1 R132H in complex with cpd 1
Descriptor: GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:McLean, L, Zhang, Y, Mathieu, M.
Deposit date:2014-05-22
Release date:2014-11-19
Last modified:2024-01-10
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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BU of 4umx by Molmil
IDH1 R132H in complex with cpd 1
Descriptor: 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol, GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, ...
Authors:Mathieu, M, Marquette, J.P.
Deposit date:2014-05-22
Release date:2014-11-19
Last modified:2024-01-10
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
3VFE
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BU of 3vfe by Molmil
Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group
Descriptor: 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide, Kallikrein-6
Authors:Chen, X, Zhang, Y, Xia, T, Wang, R.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group.
Acs Med.Chem.Lett., 3, 2012
5KCX
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BU of 5kcx by Molmil
Pim-1 kinase in Complex with a Selective N-substituted 7-azaindole Inhibitor
Descriptor: 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ...
Authors:Mechin, I, McLean, L.R, Zhang, Y, Wang, R.
Deposit date:2016-06-07
Release date:2017-07-19
Last modified:2024-03-06
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

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