3U2X
 
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese, UDP and 1'-deoxyglucose | | Descriptor: | 1,2-ETHANEDIOL, 1,5-anhydro-D-glucitol, Glycogenin-1, ... | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese, UDP and 1'-deoxyglucose
To be Published
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3SVF
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand | | Descriptor: | (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-12 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.975 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand
TO BE PUBLISHED
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5HRV
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-ethylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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3SMS
 | | Human Pantothenate kinase 3 in complex with a pantothenate analog | | Descriptor: | (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, Pantothenate kinase 3, ... | | Authors: | Mottaghi, K, Tempel, W, Hong, B, Smil, D, Bolshan, Y, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human Pantothenate kinase 3 in complex with a pantothenate analog
to be published
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4WSQ
 | | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, AP2-associated protein kinase 1, K-252A, ... | | Authors: | Sorrell, F.J, Elkins, J.M, Krojer, T, Williams, E, Abdul, K, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-10-28 | | Release date: | 2014-11-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Family-wide Structural Analysis of Human Numb-Associated Protein Kinases.
Structure, 24, 2016
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5LB5
 | | Crystal structure of human RECQL5 helicase in complex with ADP/Mg (tricilinc form). | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent DNA helicase Q5, DIMETHYL SULFOXIDE, ... | | Authors: | Newman, J.A, Aitkenhead, H, Savitsky, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-15 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insights into the RecQ helicase mechanism revealed by the structure of the helicase domain of human RECQL5.
Nucleic Acids Res., 45, 2017
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3SVH
 | | Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-12 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand
To be Published
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3S92
 | | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 3 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1
To be Published
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5IGM
 | | Crystal structure of the bromodomain of human BRD9 in complex with bromosporine (BSP) | | Descriptor: | Bromodomain-containing protein 9, Bromosporine | | Authors: | Tallant, C, Filippakopoulos, P, Picaud, S, Nunez-Alonso, G, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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4NR8
 | | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.635 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
To be Published
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3SOE
 | | Crystal Structure of the 3rd PDZ domain of the human Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (MAGI3) | | Descriptor: | 1,2-ETHANEDIOL, Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 | | Authors: | Ivarsson, Y, Filippakopoulos, P, Picaud, S, Vollmar, M, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Knapp, S, Zimmermann, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-30 | | Release date: | 2011-07-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the 3rd PDZ domain of the human Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (MAGI3)
To be Published
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5LWN
 | | Crystal structure of JAK3 in complex with Compound 5 (FM409) | | Descriptor: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide, (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, ... | | Authors: | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-18 | | Release date: | 2016-10-26 | | Last modified: | 2016-11-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
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5IGL
 | | Crystal structure of the second bromodomain of human TAF1L in complex with bromosporine (BSP) | | Descriptor: | Bromosporine, Transcription initiation factor TFIID subunit 1-like | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Krojer, T, Tallant, C, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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3SVG
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-12 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
TO BE PUBLISHED
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3S6B
 | | Crystal structure of methionine aminopeptidase 1b from Plasmodium Falciparum, PF10_0150 | | Descriptor: | FE (III) ION, GLYCEROL, Methionine aminopeptidase | | Authors: | Wernimont, A.K, Artz, J.D, Crombet, L, Lew, J, Weadge, J, Tempel, W, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-25 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of methionine aminopeptidase 1b from Plasmodium Falciparum, PF10_0150
To be Published
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3S91
 | | Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Bromodomain-containing protein 3, ISOPROPYL ALCOHOL | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1
To be Published
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5IGK
 | | Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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5LUG
 | | Crystal structure of human Spindlin-2B protein in complex with ART(M3L)QTA(2MR)KS peptide | | Descriptor: | 1,2-ETHANEDIOL, ALA-ARG-THR-M3L-GLN-THR-ALA-2MR-LYS-SER, N3, ... | | Authors: | Srikannathasan, V, Gileadi, C, Talon, R, Shrestha, L, Kopec, J, Szykowska, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-08 | | Release date: | 2017-09-20 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human Spindlin-2B protein in complex with ART(M3L)QTA(2MR)KS peptide
To be published
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5LW9
 | | Crystal structure of human JARID1B in complex with S40563a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of human JARID1B in complex with S40563a
to be published
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5LWB
 | | Crystal structure of human JARID1B in complex with S40650a | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-15 | | Release date: | 2016-10-26 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal structure of human JARID1B in complex with S40650a
to be published
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3V6C
 | | Crystal Structure of USP2 in complex with mutated ubiquitin | | Descriptor: | CHLORIDE ION, GLYCEROL, Ubiquitin, ... | | Authors: | Neculai, M, Ernst, A, Sidhu, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-19 | | Release date: | 2012-12-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of USP2 in complex with mutated ubiquitin
To be Published
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5HRX
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-butylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-butylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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4XY9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
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6T29
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.484 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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