4ARK
 
 | | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | | 分子名称: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ... | | 著者 | Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C. | | 登録日 | 2012-04-24 | | 公開日 | 2013-03-06 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories
Bioorg.Med.Chem.Lett., 23, 2013
|
|
5MG2
 | | Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe | | 分子名称: | 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1 | | 著者 | Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC) | | 登録日 | 2016-11-20 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
|
|
5N49
 | | BRPF2 in complex with Compound 7 | | 分子名称: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | | 著者 | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | | 登録日 | 2017-02-10 | | 公開日 | 2017-05-03 | | 最終更新日 | 2017-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
|
|
5ARG
 | | SMYD2 in complex with SGC probe BAY-598 | | 分子名称: | GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ... | | 著者 | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | | 登録日 | 2015-09-24 | | 公開日 | 2016-04-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
|
|
5ARF
 | | SMYD2 in complex with small molecule inhibitor compound-2 | | 分子名称: | N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ... | | 著者 | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | | 登録日 | 2015-09-24 | | 公開日 | 2016-04-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
|
|
8BEB
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 49 | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-21 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (3.18 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
7NR4
 | | X-RAY STRUCTURE OF PRMT6 IN COMPLEX WITH indazole type inhibitor | | 分子名称: | (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Steuber, H. | | 登録日 | 2021-03-02 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Rational Design and Synthesis of Selective PRMT4 Inhibitors: A New Chemotype for Development of Cancer Therapeutics*.
Chemmedchem, 16, 2021
|
|
7O2A
 | | X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15 | | 分子名称: | (2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | 著者 | Steuber, H. | | 登録日 | 2021-03-30 | | 公開日 | 2021-07-07 | | 最終更新日 | 2021-09-22 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
|
|
7O2C
 | | X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035 | | 分子名称: | (2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | 著者 | Steuber, H. | | 登録日 | 2021-03-30 | | 公開日 | 2021-07-07 | | 最終更新日 | 2021-09-22 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
|
|
7O2B
 | | X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6 | | 分子名称: | (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | 著者 | Steuber, H. | | 登録日 | 2021-03-30 | | 公開日 | 2021-07-07 | | 最終更新日 | 2021-09-22 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
|
|
8BDS
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 48 | | 分子名称: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-20 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDN
 | | VCB in complex with compound 23 | | 分子名称: | (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one, Elongin-B, Elongin-C, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-19 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDJ
 | | VCB in complex with compound 30 | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-19 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDT
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 51 | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A. | | 登録日 | 2022-10-20 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDO
 | | VCB in complex with compound 21 | | 分子名称: | (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-19 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDI
 | | VCB in complex with compound 32 | | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-19 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.108 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDM
 | | VCB in complex with compound 26 | | 分子名称: | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-19 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.021 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDL
 | | VCB in complex with compound 27 | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-19 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.295 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDX
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 48 | | 分子名称: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-20 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
