7CNL
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![BU of 7cnl by Molmil](/molmil-images/mine/7cnl) | Crystal structure of TEAD3 in complex with VT105 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide, ... | Authors: | Tang, T.T, Konradi, A.W. | Deposit date: | 2020-08-01 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Small Molecule Inhibitors of TEAD Auto-palmitoylation Selectively Inhibit Proliferation and Tumor Growth of NF2 -deficient Mesothelioma. Mol.Cancer Ther., 20, 2021
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3OY1
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![BU of 3oy1 by Molmil](/molmil-images/mine/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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3OXI
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![BU of 3oxi by Molmil](/molmil-images/mine/3oxi) | Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases | Descriptor: | Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 8 interacting protein 1, methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate | Authors: | Hom, R.K, Bowers, S, Sealy, J, Truong, A, Probst, G.D, Neitzel, M, Neitz, J, Fang, L, Brogley, L, Wu, J, Konradi, A.W, Sham, H, Toth, G, Pan, H, Yao, N, Artis, D.R. | Deposit date: | 2010-09-21 | Release date: | 2011-05-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg.Med.Chem.Lett., 20, 2010
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3RTP
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![BU of 3rtp by Molmil](/molmil-images/mine/3rtp) | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | Deposit date: | 2011-05-03 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
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3PTG
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![BU of 3ptg by Molmil](/molmil-images/mine/3ptg) | Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 10, N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | Authors: | Bowers, S, Truong, A.P, Neitz, J, Neitzel, M, Probst, G.D, Hom, R.K, Konradi, A.W, Sham, H.L, Toth, G, Pan, H, Yao, N, Artis, D.R, Brigham, E.F, Quinn, K.P, Sauer, J, Powell, K, Ruslim, L, Bard, F, Yednock, T.A, Griswold-Prenner, I. | Deposit date: | 2010-12-02 | Release date: | 2011-03-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor. Bioorg.Med.Chem.Lett., 21, 2011
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4I5M
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![BU of 4i5m by Molmil](/molmil-images/mine/4i5m) | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, 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, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | Deposit date: | 2012-11-28 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.801 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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4I11
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![BU of 4i11 by Molmil](/molmil-images/mine/4i11) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | Descriptor: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | Authors: | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.89 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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4IFN
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![BU of 4ifn by Molmil](/molmil-images/mine/4ifn) | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | Descriptor: | (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, kelch-like ECH-associated protein 1 | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | Deposit date: | 2012-12-14 | Release date: | 2013-12-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Acta Crystallogr.,Sect.D
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4IFL
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![BU of 4ifl by Molmil](/molmil-images/mine/4ifl) | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | Descriptor: | Nrf2 peptide, kelch-like ECH-associated protein 1 | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | Deposit date: | 2012-12-14 | Release date: | 2013-12-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Acta Crystallogr.,Sect.D
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4IFJ
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![BU of 4ifj by Molmil](/molmil-images/mine/4ifj) | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | Descriptor: | Kelch-like ECH-associated protein 1 | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | Deposit date: | 2012-12-14 | Release date: | 2014-08-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes To be Published
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6MO5
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![BU of 6mo5 by Molmil](/molmil-images/mine/6mo5) | Co-Crystal structure of P. aeruginosa LpxC-50228 complex | Descriptor: | MAGNESIUM ION, N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOO
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![BU of 6moo by Molmil](/molmil-images/mine/6moo) | Co-Crystal structure of P. aeruginosa LpxC-achn975 complex | Descriptor: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MO4
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![BU of 6mo4 by Molmil](/molmil-images/mine/6mo4) | Co-Crystal structure of P. aeruginosa LpxC-50067 complex | Descriptor: | MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.844 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOD
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![BU of 6mod by Molmil](/molmil-images/mine/6mod) | Co-Crystal structure of P. aeruginosa LpxC-50432 complex | Descriptor: | GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ... | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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3NSH
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![BU of 3nsh by Molmil](/molmil-images/mine/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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3N4L
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![BU of 3n4l by Molmil](/molmil-images/mine/3n4l) | BACE-1 in complex with ELN380842 | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide | Authors: | Yao, N.H. | Deposit date: | 2010-05-21 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg.Med.Chem.Lett., 20, 2010
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3IVH
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![BU of 3ivh by Molmil](/molmil-images/mine/3ivh) | |
3IVI
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![BU of 3ivi by Molmil](/molmil-images/mine/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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3QI1
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![BU of 3qi1 by Molmil](/molmil-images/mine/3qi1) | |
4I10
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![BU of 4i10 by Molmil](/molmil-images/mine/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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4I0G
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![BU of 4i0g by Molmil](/molmil-images/mine/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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4I5P
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![BU of 4i5p by Molmil](/molmil-images/mine/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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4HZT
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![BU of 4hzt by Molmil](/molmil-images/mine/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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4I6H
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![BU of 4i6h by Molmil](/molmil-images/mine/4i6h) | |
4I0Z
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![BU of 4i0z by Molmil](/molmil-images/mine/4i0z) | 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}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, 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 (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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