5LJ2
 
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5LJ0
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5A85
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-ylamino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one | | Descriptor: | (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A82
 | | Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R) -4-(3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)aminopiperidin-3- yloxymethyl)-1-thiane-1,1-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A83
 | | Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A81
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(3R,4R) -3-(cyclohexylmethoxy)piperidin-4-yl-amino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one | | Descriptor: | (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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6S57
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6S55
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6S56
 | | Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide | | Descriptor: | 1,2-ETHANEDIOL, 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2019-06-30 | | Release date: | 2019-08-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A Qualified Success: Discovery of a New Series of ATAD2 Bromodomain Inhibitors with a Novel Binding Mode Using High-Throughput Screening and Hit Qualification.
J.Med.Chem., 62, 2019
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6HDN
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6HDQ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2018-08-18 | | Release date: | 2018-09-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
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6HDO
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((1R,2R,3R,5S)-2-(2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2018-08-18 | | Release date: | 2018-09-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
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6TNS
 | | PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide | | Descriptor: | 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | | Deposit date: | 2019-12-10 | | Release date: | 2020-01-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
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6TNR
 | | PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide | | Authors: | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | | Deposit date: | 2019-12-10 | | Release date: | 2020-01-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
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6IW8
 | | Crystal structure of Importin-alpha and wild-type GM130 | | Descriptor: | Importin subunit alpha-1, Peptide from Golgin subfamily A member 2 | | Authors: | Chang, C.-C, Chen, C.-J, Pien, Y.-C, Tsai, S.-Y, Hsia, K.-C. | | Deposit date: | 2018-12-04 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ran pathway-independent regulation of mitotic Golgi disassembly by Importin-alpha.
Nat Commun, 10, 2019
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3EDV
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4Y00
 | | Crystal Structure of Human TDP-43 RRM1 Domain with D169G Mutation in Complex with an Unmodified Single-stranded DNA | | Descriptor: | DNA (5'-D(P*TP*TP*GP*AP*GP*CP*GP*T)-3'), TAR DNA-binding protein 43 | | Authors: | Chiang, C.H, Kuo, P.H, Yang, W.Z, Yuan, H.S. | | Deposit date: | 2015-02-05 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural analysis of disease-related TDP-43 D169G mutation: linking enhanced stability and caspase cleavage efficiency to protein accumulation
Sci Rep, 6, 2016
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4Y0F
 | | Crystal Structure of Human TDP-43 RRM1 Domain in Complex with an Unmodified Single-stranded DNA | | Descriptor: | DNA (5'-D(*GP*TP*TP*GP*AP*GP*CP*GP*TP*T)-3'), TAR DNA-binding protein 43 | | Authors: | Chiang, C.H, Kuo, P.H, Doudeva, L.G, Wang, Y.T, Yuan, H.S. | | Deposit date: | 2015-02-06 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.648 Å) | | Cite: | Structural analysis of disease-related TDP-43 D169G mutation: linking enhanced stability and caspase cleavage efficiency to protein accumulation
Sci Rep, 6, 2016
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8U37
 | | Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with NVP-CJL037 at 2.48-A resolution | | Descriptor: | (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide, MAGNESIUM ION, Protein kinase C alpha type | | Authors: | Romanowski, M.J, Lam, J, Visser, M. | | Deposit date: | 2023-09-07 | | Release date: | 2024-01-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
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8UAK
 | | Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution | | Descriptor: | (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide, Protein kinase C alpha type | | Authors: | Romanowski, M.J, Lam, J, Visser, M. | | Deposit date: | 2023-09-21 | | Release date: | 2024-01-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
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7C5D
 | | Crystal structure of TRF2 TRFH domain in complex with a MCPH1 peptide | | Descriptor: | GLYCEROL, Microcephalin, Telomeric repeat-binding factor 2 | | Authors: | Xiong, X, Chen, Y. | | Deposit date: | 2020-05-19 | | Release date: | 2020-10-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Microcephalin 1/BRIT1-TRF2 interaction promotes telomere replication and repair, linking telomere dysfunction to primary microcephaly.
Nat Commun, 11, 2020
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6SBO
 | | Estrogen receptor mutant L536S | | Descriptor: | 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid, Estrogen receptor | | Authors: | Vallee, F, Steier, V, Rak, A. | | Deposit date: | 2019-07-22 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of 6-(2,4-Dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (SAR439859), a Potent and Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen-Receptor-Positive Breast Cancer.
J.Med.Chem., 63, 2020
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7FAD
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8P9X
 | | Vitamin D receptor complex with Xe4Me agonist ligand | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 2024
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8P9W
 | | vitamin D receptor complex with Xe4MeCF3 analog | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Belorusova, A.Y, Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 2024
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