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2NW4
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH BMS-564929
Descriptor:Androgen receptor, 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
Authors:Ostrowski, J., Kuhns, J.E., Lupisella, J.A., Manfredi, M.C., Beehler, B.C., Krystek, S.R., Bi, Y., Sun, C., Seethala, R., Golla, R., Sleph, P.G., Fura, A., An, Y., Kish, K.F., Sack, J.S., Mookhtiar, K.A., Grover, G.J., Hamann, L.G.
Deposit date:2006-11-14
Release date:2006-12-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Pharmacological and x-ray structural characterization of a novel selective androgen receptor modulator: potent hyperanabolic stimulation of skeletal muscle with hypostimulation of prostate in rats.
Endocrinology, 148, 2007
5PGU
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[2-(4-FLUOROPHENYL)-2-ADAMANTYL]-1-(3-METHOXYAZETIDIN-1-YL)ETHANONE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PGV
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PGW
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PGX
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PGY
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PGZ
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CRYSTAL STRUCTURE OF MURINE 11BETA- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, ...
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
3CH6
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH (3,3-DIMETHYLPIPERIDIN-1-YL)(6-(3-FLUORO-4-METHYLPHENYL)PYRIDIN-2-YL)METHANONE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
Authors:Sheriff, S.
Deposit date:2008-03-07
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyridine amides as potent and selective inhibitors of 11beta-hydroxysteroid dehydrogenase type 1
Bioorg.Med.Chem.Lett., 18, 2008
3G0W
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH AN N-ARYL-OXAZOLIDIN 2-IMINE INHIBITOR
Descriptor:Androgen receptor, 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile
Authors:Sack, J.S.
Deposit date:2009-01-29
Release date:2009-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:N-aryl-oxazolidin-2-imine muscle selective androgen receptor modulators enhance potency through pharmacophore reorientation.
J.Med.Chem., 52, 2009
3TFQ
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile, ...
Authors:Sheriff, S.
Deposit date:2011-08-16
Release date:2011-11-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)
Bioorg.Med.Chem.Lett., 21, 2011
4IJU
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) IN COMPLEX WITH (1S,4S)-4-[8-(2-FLUOROPHENOXY)[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL]BICYCLO[2.2.1]HEPTAN-1-OL
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol, ...
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
4IJV
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) IN COMPLEX WITH 3-[1-(4-CHLOROPHENYL)CYCLOPROPYL]-8-(2-FLUOROPHENOXY)[1,2,4]TRIAZOLO[4,3-A]PYRIDINE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
4IJW
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) IN COMPLEX WITH 3-[1-(4-CHLOROPHENYL)CYCLOPROPYL]-8-CYCLOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
5QII
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
Authors:Sheriff, S.
Deposit date:2018-07-03
Release date:2018-12-19
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
5QIJ
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CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, ...
Authors:Sheriff, S.
Deposit date:2018-07-03
Release date:2018-12-19
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
2IHQ
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMIAN COMPLEX WITH AN N-ARYL-HYDROXYBICYCLOHYDANTOIN
Descriptor:Androgen receptor, 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
Authors:Sack, J.S.
Deposit date:2006-09-27
Release date:2006-12-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of potent, orally-active, and muscle-selective androgen receptor modulators based on an N-aryl-hydroxybicyclohydantoin scaffold.
J.Med.Chem., 49, 2006