6JUT
| Crystal structure of ZAK in complex with compound 6k | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2019-04-15 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors. J.Med.Chem., 63, 2020
|
|
7B12
| HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid | Descriptor: | ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ... | Authors: | Musil, D, Klein, M, Crosignani, S. | Deposit date: | 2020-11-23 | Release date: | 2021-12-01 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i). J.Med.Chem., 64, 2021
|
|
4KNX
| Hin GlmU Bound to WG176 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, SULFATE ION, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-10 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
|
|
8R74
| Galectin-1 in complex with thiogalactoside derivative | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-1 | Authors: | Hakansson, M, Diehl, C, Peterson, K, Zetterberg, F, Nilsson, U. | Deposit date: | 2023-11-23 | Release date: | 2024-06-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of the Selective and Orally Available Galectin-1 Inhibitor GB1908 as a Potential Treatment for Lung Cancer. J.Med.Chem., 67, 2024
|
|
3DA9
| |
3MO7
| |
4KPX
| Hin GlmU bound to WG766 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-14 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
|
|
4KQL
| Hin GlmU bound to WG578 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-15 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
|
|
7B34
| MST3 in complex with compound MRIA12 | Descriptor: | 1,2-ETHANEDIOL, 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
7B88
| Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S99 inhibitor | Descriptor: | 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics. J.Med.Chem., 64, 2021
|
|
4US1
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4URW
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4URY
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | GTPASE HRAS, N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide, SON OF SEVENLESS HOMOLOG 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
3DCV
| Crystal structure of human Pim1 kinase complexed with 4-(4-hydroxy-3-methyl-phenyl)-6-phenylpyrimidin-2(1H)-one | Descriptor: | 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Bellamacina, C.R, Shafer, C.M, Lindvall, M, Gesner, T.G, Yabannavar, A, Weiping, J, Song, L, Walter, A. | Deposit date: | 2008-06-04 | Release date: | 2008-08-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 4-(1H-indazol-5-yl)-6-phenylpyrimidin-2(1H)-one analogs as potent CDC7 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
4US0
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 1-ETHYL-PYRROLIDINE-2,5-DIONE, GTPase HRas, Son of sevenless homolog 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4URZ
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 1-[(4-aminophenyl)sulfonyl]piperidin-2-one, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4URX
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 1-(4-bromobenzyl)pyrrolidine, 6-bromo-1H-indole, FORMIC ACID, ... | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4URU
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4US2
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
4W1O
| PDE4D complexed with inhibitor | Descriptor: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | Authors: | Sorensen, M.D. | Deposit date: | 2014-08-14 | Release date: | 2014-11-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis J.Med.Chem, 57, 2014
|
|
4URV
| The crystal structure of H-Ras and SOS in complex with ligands | Descriptor: | 4-(4-BROMOPHENYL)PIPERIDIN-4-OL, FORMIC ACID, GTPASE HRAS, ... | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | Deposit date: | 2014-07-02 | Release date: | 2015-03-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation. J.Med.Chem., 58, 2015
|
|
8RB6
| Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol, Aldo-keto reductase family 1 member C3, ... | Authors: | Frydenvang, K, Mirza, O.A. | Deposit date: | 2023-12-03 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer. Eur.J.Med.Chem., 268, 2024
|
|
7AJA
| Structure of DYRK1A in complex with compound 28 | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJW
| Structure of DYRK1A in complex with compound 46 | Descriptor: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKE
| Structure of DYRK1A in complex with compound 58 | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|