4FUL
 
 | | PI3 Kinase Gamma bound to a pyrmidine inhibitor | | 分子名称: | 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Gopalsamy, A, Bennett, E.M, Shi, M, Zhang, W.G, Bard, J, Yu, K. | | 登録日 | 2012-06-28 | | 公開日 | 2012-10-17 | | 最終更新日 | 2012-10-31 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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5L8N
 | | crystal structure of human FABP6 protein with fragment 1 | | 分子名称: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 5,6-dimethyl-1~{H}-benzimidazol-2-amine, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | | 登録日 | 2016-06-08 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).
J.Med.Chem., 59, 2016
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5L8I
 | | crystal structure of human FABP6 apo-protein | | 分子名称: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, Gastrotropin, ... | | 著者 | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | | 登録日 | 2016-06-08 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).
J.Med.Chem., 59, 2016
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3VF8
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3K7K
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4KV8
 | | Crystal structure of HIV RT in complex with BILR0355BS | | 分子名称: | 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ... | | 著者 | Coulombe, R. | | 登録日 | 2013-05-22 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery.
Bioorg.Med.Chem.Lett., 23, 2013
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4AWQ
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | 分子名称: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | | 著者 | Lougheed, J.C, Stout, T.J. | | 登録日 | 2012-06-05 | | 公開日 | 2012-08-29 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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4WY3
 | | Structure of SARS-3CL protease complex with a phenylbenzoyl (R,S)-N-decalin type inhibitor | | 分子名称: | (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal, 3C-like proteinase | | 著者 | Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A. | | 登録日 | 2014-11-15 | | 公開日 | 2015-02-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Fused-ring structure of decahydroisoquinolin as a novel scaffold for SARS 3CL protease inhibitors.
Bioorg.Med.Chem., 23, 2015
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6RNU
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8EBO
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9ERY
 | | Co-crystal strucutre of PD-L1 with low molecular weight inhibitor | | 分子名称: | 5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile, Programmed cell death 1 ligand 1, SULFATE ION | | 著者 | Plewka, J, Magiera-Mularz, K, Zhang, W. | | 登録日 | 2024-03-25 | | 公開日 | 2024-07-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Design, synthesis, and evaluation of antitumor activity of 2-arylmethoxy-4-(2-fluoromethyl-biphenyl-3-ylmethoxy) benzylamine derivatives as PD-1/PD-l1 inhibitors.
Eur.J.Med.Chem., 276, 2024
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9CPG
 | | Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1 | | 分子名称: | 4-carbamimidamidophenyl 4-carbamimidamidobenzoate, RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') | | 著者 | Chen, J.L, Taghavi, A, Disney, M.D, Fountain, M.A, Childs-Disney, J.L. | | 登録日 | 2024-07-18 | | 公開日 | 2024-08-07 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1.
Bioorg.Med.Chem.Lett., 2024
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9CPI
 | | Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1 | | 分子名称: | 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide, RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') | | 著者 | Chen, J.L, Taghavi, A, Disney, M.D, Fountain, M.A, Childs-Disney, J.L. | | 登録日 | 2024-07-18 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR structures of small molecules bound to a model of a CUG RNA repeat expansion.
Bioorg.Med.Chem.Lett., 111, 2024
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9CPD
 | | Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1 | | 分子名称: | 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide, RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') | | 著者 | Chen, J.L, Taghavi, A, Disney, M.D, Fountain, M.A, Childs-Disney, J.L. | | 登録日 | 2024-07-18 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR structures of small molecules bound to a model of a CUG RNA repeat expansion.
Bioorg.Med.Chem.Lett., 111, 2024
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8EDP
 | | Crystal structure of a three-tetrad, parallel, and K+ stabilized homopurine G-quadruplex from human chromosome 7 | | 分子名称: | COBALT HEXAMMINE(III), DNA (5'-D(*AP*GP*GP*GP*AP*AP*AP*AP*GP*GP*GP*GP*AP*GP*GP*GP*AP*AP*AP*AP*GP*GP*GP*G)-3'), N-METHYLMESOPORPHYRIN, ... | | 著者 | Ye, M, Yatsunyk, L.A. | | 登録日 | 2022-09-05 | | 公開日 | 2022-12-28 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Homopurine guanine-rich sequences in complex with N-methyl mesoporphyrin IX form parallel G-quadruplex dimers and display a unique symmetry tetrad.
Bioorg.Med.Chem., 77, 2022
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9CPJ
 | | Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1 | | 分子名称: | RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') | | 著者 | Chen, J.L, Taghavi, A, Disney, M.D, Fountain, M.A, Childs-Disney, J.L. | | 登録日 | 2024-07-18 | | 公開日 | 2024-08-07 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1.
Bioorg.Med.Chem.Lett., 2024
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4CST
 | | Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile | | 分子名称: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile, PROTEIN FIMH | | 著者 | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | | 登録日 | 2014-03-10 | | 公開日 | 2015-02-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile.
J.Med.Chem., 58, 2015
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4LZ5
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4AWO
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | 分子名称: | 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | 著者 | Lougheed, J.C, Stout, T.J. | | 登録日 | 2012-06-05 | | 公開日 | 2012-08-29 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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3VF9
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3O57
 | | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | | 分子名称: | 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | | 著者 | Somers, D.O, Neu, M. | | 登録日 | 2010-07-28 | | 公開日 | 2011-08-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
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4I10
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | 分子名称: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | | 登録日 | 2012-11-19 | | 公開日 | 2013-03-06 | | 最終更新日 | 2013-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | 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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2FEQ
 | | orally active thrombin inhibitors | | 分子名称: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | | 著者 | Mack, H, Baucke, D, Hornberger, W, Lange, U.E.W, Hoeffken, H.W. | | 登録日 | 2005-12-16 | | 公開日 | 2006-08-08 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety
Bioorg.Med.Chem.Lett., 16, 2006
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2FES
 | | Orally active thrombin inhibitors | | 分子名称: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | | 著者 | Hoeffken, H.W. | | 登録日 | 2005-12-16 | | 公開日 | 2006-05-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety.
Bioorg.Med.Chem.Lett., 16, 2006
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3WHA
 | | Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor | | 分子名称: | 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide, GLYCEROL, Heat shock protein HSP 90-alpha, ... | | 著者 | Fukami, T.A, Ono, N. | | 登録日 | 2013-08-23 | | 公開日 | 2014-01-29 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Design and synthesis of 2-amino-6-(1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazines as novel Hsp90 inhibitors
Bioorg.Med.Chem., 22, 2014
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