3IVI
 
 | | Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide, ... | | Authors: | Pan, H. | | Deposit date: | 2009-09-01 | | Release date: | 2010-01-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.
Bioorg.Med.Chem.Lett., 19, 2009
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3IVH
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3NSH
 | | BACE-1 in complex with ELN475957 | | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | | Deposit date: | 2010-07-01 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20, 2010
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3QI1
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7X53
 | | cytochrome P450 monooxygenase | | Descriptor: | Cytochrome P450 family protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yan, Y, Zheng, C. | | Deposit date: | 2022-03-03 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Structure of cytochrome P450 monooxygenase at 3.35 Angstroms resolution.
To Be Published
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8EA8
 | | NKG2D complexed with inhibitor 4a | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA7
 | | NKG2D complexed with inhibitor 3g | | Descriptor: | (4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, DI(HYDROXYETHYL)ETHER, NKG2-D type II integral membrane protein | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA5
 | | NKG2D complexed with inhibitor 1a | | Descriptor: | (3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione, NKG2-D type II integral membrane protein, TRIETHYLENE GLYCOL | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA9
 | | NKG2D complexed with inhibitor 4d | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EAB
 | | NKG2D complexed with inhibitor 4f | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA6
 | | NKG2D complexed with inhibitor 3e | | Descriptor: | N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EAA
 | | NKG2D complexed with inhibitor 4e | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8SE6
 | | NKG2D complexed with inhibitor 36 | | Descriptor: | N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein, TETRAETHYLENE GLYCOL, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2023-04-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Development of small molecule inhibitors of natural killer group 2D receptor (NKG2D).
Bioorg.Med.Chem.Lett., 96, 2023
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8SE5
 | | NKG2D complexed with inhibitor 14 | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2023-04-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Development of small molecule inhibitors of natural killer group 2D receptor (NKG2D).
Bioorg.Med.Chem.Lett., 96, 2023
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4I6H
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4I5P
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.738 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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4I6B
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4I6F
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3OY1
 | | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | | Descriptor: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | | Deposit date: | 2010-09-22 | | Release date: | 2011-08-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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4I10
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4I0D
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4I12
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | Descriptor: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4I0G
 | | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | | Descriptor: | 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION | | Authors: | Yao, N, Brecht, E. | | Deposit date: | 2012-11-16 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4HZT
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | Descriptor: | 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION | | Authors: | Yao, N, Brecht, E. | | Deposit date: | 2012-11-15 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4I1C
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-03-06 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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