4W9O
| The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F. | 登録日 | 2014-08-27 | 公開日 | 2014-12-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs). Angew.Chem.Int.Ed.Engl., 54, 2015
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4W9P
| The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F. | 登録日 | 2014-08-27 | 公開日 | 2014-12-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs). Angew.Chem.Int.Ed.Engl., 54, 2015
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4W9Q
| The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F. | 登録日 | 2014-08-27 | 公開日 | 2014-12-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs). Angew.Chem.Int.Ed.Engl., 54, 2015
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7R0L
| Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1 | 分子名称: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | 著者 | Meyners, C, Hausch, F. | 登録日 | 2022-02-02 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Binding pocket stabilization by high-throughput screening of yeast display libraries. Front Mol Biosci, 9, 2022
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8R5K
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5OBK
| The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Pomplun, S, Sippel, C, Haehle, A, Bracher, A, Hausch, F. | 登録日 | 2017-06-28 | 公開日 | 2018-04-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins. J. Med. Chem., 61, 2018
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6SAF
| The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate | 著者 | Feng, X, Sippel, C, Knaup, F, Bracher, A, Staibano, S, Romano, M.F, Hausch, F. | 登録日 | 2019-07-16 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands. J.Med.Chem., 63, 2020
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3O5K
| Fk1 domain of FKBP51, crystal form VIII | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | 登録日 | 2010-07-28 | 公開日 | 2011-06-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90. Acta Crystallogr.,Sect.D, 67, 2011
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3TC5
| Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives | 分子名称: | (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate, HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 著者 | Graeber, M, Janczyk, W, Sperl, B, Elumalai, N, Kozany, C, Hausch, F, Holak, T.A, Berg, T. | 登録日 | 2011-08-08 | 公開日 | 2011-08-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Selective targeting of disease-relevant protein binding domains by o-phosphorylated natural product derivatives. Acs Chem.Biol., 6, 2011
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8PJ8
| FKBP51FK1 F67E/K60Orn (i, i+7) in complex with SAFit1 | 分子名称: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Meyners, C, Charalampidou, A, Hausch, F. | 登録日 | 2023-06-23 | 公開日 | 2024-03-06 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets. Acs Cent.Sci., 10, 2024
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8PJA
| FKBP51FK1 F67E/K58 (i, i+9) in complex with SAFit1 | 分子名称: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Meyners, C, Charalampidou, A, Hausch, F. | 登録日 | 2023-06-23 | 公開日 | 2024-03-06 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets. Acs Cent.Sci., 10, 2024
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8PC2
| SelDeg51 in complex with FKBP51FK1 domain and pVHL:EloB:EloC | 分子名称: | Elongin-B, Elongin-C, Peptidyl-prolyl cis-trans isomerase FKBP5, ... | 著者 | Meyners, C, Walz, M, Geiger, T.M, Hausch, F. | 登録日 | 2023-06-09 | 公開日 | 2023-11-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery of a Potent Proteolysis Targeting Chimera Enables Targeting the Scaffolding Functions of FK506-Binding Protein 51 (FKBP51). Angew.Chem.Int.Ed.Engl., 63, 2024
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8PDF
| FKBP12 in complex with PROTAC 6a2 | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP1A | 著者 | Meyners, C, Walz, M, Geiger, T.M, Hausch, F. | 登録日 | 2023-06-12 | 公開日 | 2023-11-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Discovery of a Potent Proteolysis Targeting Chimera Enables Targeting the Scaffolding Functions of FK506-Binding Protein 51 (FKBP51). Angew.Chem.Int.Ed.Engl., 63, 2024
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4TW6
| The Fk1 domain of FKBP51 in complex with iFit1 | 分子名称: | (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid, GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5, ... | 著者 | Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F. | 登録日 | 2014-06-30 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Selective inhibitors of the FK506-binding protein 51 by induced fit. Nat.Chem.Biol., 11, 2015
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4TW8
| The Fk1-Fk2 domains of FKBP52 in complex with iFit-FL | 分子名称: | 2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid, Peptidyl-prolyl cis-trans isomerase FKBP4 | 著者 | Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F. | 登録日 | 2014-06-30 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.003 Å) | 主引用文献 | Selective inhibitors of the FK506-binding protein 51 by induced fit. Nat.Chem.Biol., 11, 2015
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4TW7
| The Fk1 domain of FKBP51 in complex with iFit4 | 分子名称: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F. | 登録日 | 2014-06-30 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Selective inhibitors of the FK506-binding protein 51 by induced fit. Nat.Chem.Biol., 11, 2015
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8PPZ
| Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR | 分子名称: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, CALCIUM ION, ... | 著者 | Meyners, C, Deutscher, R.C.E, Hausch, F. | 登録日 | 2023-07-10 | 公開日 | 2023-08-09 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR Chemrxiv, 2023
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4DRI
| Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, Serine/threonine-protein kinase mTOR | 著者 | Maerz, A.M, Bracher, A, Hausch, F. | 登録日 | 2012-02-17 | 公開日 | 2013-02-06 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Large FK506-Binding Proteins Shape the Pharmacology of Rapamycin. Mol.Cell.Biol., 33, 2013
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4DRP
| Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | 著者 | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | 登録日 | 2012-02-17 | 公開日 | 2012-05-16 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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5DIV
| The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide | 分子名称: | (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F. | 登録日 | 2015-09-01 | 公開日 | 2016-03-23 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51. J.Med.Chem., 59, 2016
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5DIU
| The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | 著者 | Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F. | 登録日 | 2015-09-01 | 公開日 | 2016-03-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51. J.Med.Chem., 59, 2016
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5DIT
| The Fk1 domain of FKBP51 in complex with the new synthetic ligand (1R)-3-(3,4-dimethoxyphenyl)-1-f3-[2-(morpholin-4-yl)ethoxy]phenylgpropyl(2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate | 分子名称: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Feng, X, Sippel, C, Bracher, A, Hausch, F. | 登録日 | 2015-09-01 | 公開日 | 2015-10-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-Affinity Relationship Analysis of Selective FKBP51 Ligands. J.Med.Chem., 58, 2015
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4TX0
| The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Bischoff, M, Sippel, C, Bracher, A, Hausch, F. | 登録日 | 2014-07-02 | 公開日 | 2014-10-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins. Org.Lett., 16, 2014
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9EUE
| The FK1 domain of FKBP51 in complex with SAFit-analog 23a | 分子名称: | (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Meyners, C, Buffa, V, Hausch, F. | 登録日 | 2024-03-27 | 公開日 | 2024-06-12 | 最終更新日 | 2024-09-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile. Chemmedchem, 19, 2024
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9EUA
| The FK1 domain of FKBP51 in complex with SAFit-analog 23d | 分子名称: | (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Meyners, C, Buffa, V, Hausch, F. | 登録日 | 2024-03-27 | 公開日 | 2024-06-12 | 最終更新日 | 2024-09-11 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile. Chemmedchem, 19, 2024
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