4I0E
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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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4I0F
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4I6F
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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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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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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
| 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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4LNC
| Neutron structure of the cyclic glucose bound Xylose Isomerase E186Q mutant | Descriptor: | MAGNESIUM ION, MANGANESE (II) ION, Xylose isomerase, ... | Authors: | Munshi, P, Meilleur, F, Myles, D. | Deposit date: | 2013-07-11 | Release date: | 2014-02-12 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2.19 Å) | Cite: | Neutron structure of the cyclic glucose-bound xylose isomerase E186Q mutant. Acta Crystallogr.,Sect.D, 70, 2014
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8GBO
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEU-AIB-ALA-AIB-LEU-CYS-GLN-AIB-LEU, NICOTINIC ACID | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-02-26 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GBA
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEU-(AIB)-ALA-SER-LEU-ALA-CYS-(AIB)-LEU, NICOTINIC ACID | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-02-24 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.89 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GBM
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ACETATE ION, LEAD (II) ION, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-02-26 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GJ7
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEU-AIB-ALA-CYS-LEU-AIB-CYS-AIB-LEU, NICOTINIC ACID | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-15 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GD6
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, NICOTINIC ACID, NIO-LEU-AIB-ALA-AIB-LEU-AIB-CYS-AIB-LEU-BPH | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-03 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.91 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GKB
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, CADMIUM ION, LEU-AIB-ALA-SER-LEU-ALA-CYS-AIB-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-17 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GL0
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ACETONITRILE, LEU-AIB-ALA-CYS-LEU-CYS-GLN-AIB-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-20 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GBI
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ACETONITRILE, LEU-(AIB)-ALA-CYS-LEU-CYS-CYS-(AIB)-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-02-26 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GK9
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ACETONITRILE, LEU-AIB-ALA-AIB-LEU-CYS-GLN-AIB-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-17 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GK1
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ACETONITRILE, LEU-AIB-ALA-AIB-LEU-AIB-GLN-AIB-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-16 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.83 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GL4
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ACETONITRILE, LEU-AIB-ALA-CYS-LEU-CYS-GLN-AIB-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-20 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.76 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GKX
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEU-AIB-ALA-AIB-LEU-HIS-GLN-AIB-LEU, ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-20 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.81 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GBH
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEU-(AIB)-ALA-SER-LEU-ALA-(OCS)-(AIB)-LEU, NICOTINIC ACID | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-02-26 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GD8
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, NICOTINIC ACID, NIO-LEU-AIB-ALA-CYS-LEU-AIB-GLN-AIB-LEU-BPH | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-03-03 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GB9
| Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEAD (II) ION, LEU-AIB-ALA-SER-LEU-ALA-CYS-AIB-LEU, ... | Authors: | Hess, S.S, Nguyen, A.I. | Deposit date: | 2023-02-24 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc., 145, 2023
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8GIV
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