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PDB: 36 件

2BTR
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STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873
分子名称: CELL DIVISION PROTEIN KINASE 2, N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
著者Vulpetti, A, Casale, E, Roletto, F, Amici, R, Villa, M, Pevarello, P.
登録日2005-06-06
公開日2005-11-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-Based Drug Design to the Discovery of New 2-Aminothiazole Cdk2 Inhibitors.
J.Mol.Graph.Model., 24, 2006
2BTS
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STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032
分子名称: 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2
著者Vulpetti, A, Casale, E, Roletto, F, Amici, R, Villa, M, Pevarello, P.
登録日2005-06-06
公開日2005-11-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Structure-Based Drug Design to the Discovery of New 2-Aminothiazole Cdk2 Inhibitors.
J.Mol.Graph.Model., 24, 2006
1VYW
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Structure of CDK2/Cyclin A with PNU-292137
分子名称: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE, ...
著者Pevarello, P, Brasca, M.G, Amici, R, Orsini, P, Traquandi, G, Corti, L, Piutti, C, Sansonna, P, Villa, M, Pierce, B.S, Pulici, M, Giordano, P, Martina, K, Fritzen, E.L, Nugent, R.A, Casale, E, Cameron, A, Ciomei, M, Roletto, F, Isacchi, A, Fogliatto, G, Pesenti, E, Pastori, W, Marsiglio, A, Leach, K.L, Clare, P.M, Fiorentini, F, Varasi, M, Vulpetti, A, Warpehoski, M.A.
登録日2004-05-07
公開日2004-06-10
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献3-Aminopyrazole Inhibitors of Cdk2/Cyclin a as Antitumor Agents. Part 1. Lead Finding
J.Med.Chem., 47, 2004
1VYZ
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Structure of CDK2 complexed with PNU-181227
分子名称: CELL DIVISION PROTEIN KINASE 2, N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
著者Pevarello, P, Brasca, M.G, Amici, R, Orsini, P, Traquandi, G, Corti, L, Piutti, C, Sansonna, P, Villa, M, Pierce, B.S, Pulici, M, Giordano, G, Martina, K, Lfritzen, E, Nugent, R.A, Casale, E, Cameron, A, Ciomei, M, Roletto, F, Isacchi, A, Fogliatto, G, Pesenti, E, Pastori, W, Marsiglio, W, Leach, K.L, Clare, P.M, Fiorentini, F, Varasi, M, Vulpetti, A, Warpehoski, M.A.
登録日2004-05-07
公開日2004-06-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献3-Aminopyrazole Inhibitors of Cdk2/Cyclin a as Antitumor Agents. 1. Lead Finding
J.Med.Chem., 47, 2004
2WXV
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Structure of CDK2-CYCLIN A with a Pyrazolo(4,3-h) quinazoline-3- carboxamide inhibitor
分子名称: CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ...
著者Traquandi, G, Ciomei, M, Ballinari, D, Casale, E, Colombo, N, Croci, V, Fiorentini, F, Isacchi, A, Longo, A, Mercurio, C, Panzeri, A, Pastori, W, Pevarello, P, Volpi, D, Roussel, P, Vulpetti, A, Brasca, M.G.
登録日2009-11-10
公開日2010-02-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Identification of Potent Pyrazolo[4,3-H]Quinazoline-3-Carboxamides as Multi-Cyclin-Dependent Kinase Inhibitors.
J.Med.Chem., 53, 2010
2WIP
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STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID
分子名称: 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ...
著者Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M.
登録日2009-05-14
公開日2009-07-28
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
2WIH
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125
分子名称: CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ...
著者Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M.
登録日2009-05-13
公開日2009-07-28
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
7Z2I
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TRYPSIN (BOVINE) COMPLEXED WITH compound 4
分子名称: 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Schiering, N, Dalvit, C, Vulpetti, A.
登録日2022-02-27
公開日2022-05-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.09 Å)
主引用文献Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Chemmedchem, 17, 2022
7Z25
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TRYPSIN (BOVINE) COMPLEXED WITH compound 12
分子名称: 2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Schiering, N, Dalvit, C, Vulpetti, A.
登録日2022-02-25
公開日2022-05-25
最終更新日2022-07-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Chemmedchem, 17, 2022
2WPA
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Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing
分子名称: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE, ...
著者Brasca, M.G, Albanese, C, Alzani, R, Amici, R, Avanzi, N, Ballinari, D, Bischoff, J, Borghi, D, Casale, E, Croci, V, Fiorentini, F, Isacchi, A, Mercurio, C, Nesi, M, Orsini, P, Pastori, W, Pesenti, E, Pevarello, P, Roussel, P, Varasi, M, Volpi, D, Vulpetti, A, Ciomei, M.
登録日2009-08-03
公開日2010-02-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem., 18, 2010
6QMR
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Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid
分子名称: 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid, Complement factor D
著者Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M.
登録日2019-02-08
公開日2019-04-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6QMT
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Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid
分子名称: 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D
著者Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M.
登録日2019-02-08
公開日2019-04-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
3NK8
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Trypsin in complex with fluorine-containing fragment
分子名称: 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one, CALCIUM ION, Cationic trypsin, ...
著者Schiering, N, Vulpetti, A, Dalvit, C.
登録日2010-06-18
公開日2010-11-10
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Proteins, 78, 2010
3NKK
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Trypsin in complex with fluorine containing fragment
分子名称: 3-fluoro-4-methylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ...
著者Schiering, N, Vulpetti, A, Dalvit, C.
登録日2010-06-20
公開日2010-11-10
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Proteins, 78, 2010
2BKZ
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611
分子名称: 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ...
著者DAlessio, R, Bargiottia, A, Metz, S, Brasca, M.G, Cameron, A, Ermoli, A, Marsiglio, A, Polucci, P, Roletto, F, Tibolla, M, Vazquez, M.L, Vulpetti, A, Pevarello, P.
登録日2005-02-23
公開日2006-03-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Benzodipyrazoles: A New Class of Potent Cdk2 Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BPM
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529
分子名称: (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ...
著者Cameron, A, Fogliatto, G, Pevarello, P, Brasca, M.G, Orsini, P, Traquandi, G, Longo, A, Nesi, M, Orzi, F, Piutti, C, Sansonna, P, Varasi, M, Vulpetti, A, Roletto, F, Alzani, R, Ciomei, M, Albanese, C, Pastori, W, Marsiglio, A, Pesenti, E, Fiorentini, F, Bischoff, J.R, Mercurio, C.
登録日2005-04-21
公開日2005-12-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献3-Aminopyrazole Inhibitors of Cdk2-Cyclin a as Antitumor Agents. 2. Lead Optimization
J.Med.Chem., 48, 2005
2BMC
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Aurora-2 T287D T288D complexed with PHA-680632
分子名称: (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE, SERINE THREONINE-PROTEIN KINASE 6
著者Cameron, A.D, Izzo, G, Sagliano, A, Rusconi, L, Storici, P, Fancelli, D, Berta, D, Bindi, S, Catana, C, Forte, B, Giordano, P, Mantegani, S, Meroni, M, Moll, J, Pittala, V, Severino, D, Tonani, R, Varasi, M, Vulpetti, A, Vianello, P.
登録日2005-03-11
公開日2005-03-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
2C4G
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514
分子名称: (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ...
著者Cameron, A, Fogliatto, G, Pevarello, P, Fancelli, D, Vulpetti, A, Amici, R, Villa, M, Pittala, V, Ciomei, M, Mercurio, C, Bischoff, J.R, Roletto, F, Varasi, M, Brasca, M.G.
登録日2005-10-19
公開日2005-11-23
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献3-Amino-1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: A New Class of Cdk2 Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
8OG7
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Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 2
分子名称: (4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Schroeder, M, Vulpetti, A, Renatus, M.
登録日2023-03-19
公開日2023-06-14
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
8OGA
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Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6
分子名称: 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ...
著者Schroeder, M, Vulpetti, A, Renatus, M.
登録日2023-03-19
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
1PYX
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GSK-3 Beta complexed with AMP-PNP
分子名称: Glycogen synthase kinase-3 beta, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M.
登録日2003-07-09
公開日2003-10-21
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors
J.Mol.Biol., 333, 2003
1Q3D
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GSK-3 Beta complexed with Staurosporine
分子名称: GLYCOGEN SYNTHASE KINASE-3 BETA, STAUROSPORINE
著者Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M.
登録日2003-07-29
公開日2003-10-21
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
6FUH
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Complement factor D in complex with the inhibitor (4-((3-(aminomethyl)phenyl)amino)quinazolin-2-yl)-L-valine
分子名称: (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid, Complement factor D
著者Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S.
登録日2018-02-27
公開日2018-06-06
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUG
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Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol
分子名称: 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol, Complement factor D
著者Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S.
登録日2018-02-27
公開日2018-06-06
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
8OG5
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Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1
分子名称: 1,2-ETHANEDIOL, 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, ACETATE ION, ...
著者Schroeder, M, Vulpetti, A, Renatus, M.
登録日2023-03-19
公開日2023-06-14
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023

 

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