9EXX
 
 | | Crystal structure of the PWWP1 domain of NSD2 bound by compound 18. | | 分子名称: | 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ... | | 著者 | Collie, G.W. | | 登録日 | 2024-04-09 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.943 Å) | | 主引用文献 | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
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9EXY
 | | Crystal structure of the PWWP1 domain of NSD2 bound by compound 34. | | 分子名称: | 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | | 著者 | Collie, G.W. | | 登録日 | 2024-04-09 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.699 Å) | | 主引用文献 | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
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9EY3
 | | The FK1 domain of FKBP51 in complex with (3S,11S,11aS)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxylic acid | | 分子名称: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Krajczy, P, Hausch, F. | | 登録日 | 2024-04-09 | | 公開日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 2024
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9EY4
 | | The FK1 domain of FKBP51 in complex with (3S,11S)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxamide | | 分子名称: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Krajczy, P, Hausch, F. | | 登録日 | 2024-04-09 | | 公開日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 2024
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9EY8
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9EYR
 | | VDR complex with gemini analog UG-480 | | 分子名称: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | 著者 | Rochel, N. | | 登録日 | 2024-04-09 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain.
J.Med.Chem., 67, 2024
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9EZ1
 | | Vitamin D receptor in complex with 1,4a,25-trihydroxyvitamin D3 | | 分子名称: | 1,4a,25-trihydroxyvitamin D3, ACETATE ION, Nuclear receptor coactivator 2, ... | | 著者 | Rochel, N. | | 登録日 | 2024-04-10 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study.
Biomolecules, 14, 2024
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9EZ2
 | | Vitamin D receptor complex with 1,4b,25-trihydroxyvitamin D3 | | 分子名称: | 1,4b,25-trihydroxyvitamin D3, ACETATE ION, Nuclear receptor coactivator 2, ... | | 著者 | Rochel, N. | | 登録日 | 2024-04-10 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study.
Biomolecules, 14, 2024
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9EZG
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((4-((2-aminoethyl)(ethyl)amino)-3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | 分子名称: | 1,2-ETHANEDIOL, 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | 著者 | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-12 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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9EZJ
 | | Apo human TDO in complex with a bound inhibitor (Cpd-4) | | 分子名称: | Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | | 著者 | Wicki, M, Mac Sweeney, A. | | 登録日 | 2024-04-12 | | 公開日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.612 Å) | | 主引用文献 | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
To Be Published
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9F3W
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9F3X
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9F3Y
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9F4F
 | | UP1 in complex with Z86417414 | | 分子名称: | 2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-27 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F4K
 | | UP1 in complex with ZINC72259689 | | 分子名称: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F4M
 | | UP1 in complex with Z1401276297 | | 分子名称: | (5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F4O
 | | UP1 in complex with Z991506900 | | 分子名称: | (3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F4Q
 | | UP1 in complex with Z641239276 | | 分子名称: | 5-(2-phenylethylamino)pyrimidine-2,4-diol, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F51
 | | UP1 in complex with Z608065044 | | 分子名称: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F52
 | | UP1 in complex with Z734147462 | | 分子名称: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, [4-(methylamino)oxan-4-yl]methanol | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F55
 | | UP1 in complex with Z235361315 | | 分子名称: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(3-azanyl-2-methyl-phenyl)propanamide | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F5D
 | | UP1 in complex with Z641230552 | | 分子名称: | 5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | 著者 | Dunnett, L, Prischi, F. | | 登録日 | 2024-04-28 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
To Be Published
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9F99
 | | Crystal structure of MUS81-EME1 bound by compound 10. | | 分子名称: | 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | 著者 | Collie, G.W. | | 登録日 | 2024-05-07 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (2.803 Å) | | 主引用文献 | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F9A
 | | Crystal structure of MUS81-EME1 bound by compound 12. | | 分子名称: | 2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | 著者 | Collie, G.W. | | 登録日 | 2024-05-07 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (2.911 Å) | | 主引用文献 | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F9K
 | | Crystal structure of MUS81-EME1 bound by compound 15. | | 分子名称: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | 著者 | Collie, G.W. | | 登録日 | 2024-05-07 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (2.728 Å) | | 主引用文献 | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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