Publications

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Displaying 51 - 100 of 1775

2020

April 2020

A lower X-gate in TASK channels traps inhibitors within the vestibule
RODSTROM K, Kiper A, Zhang W, Rinne S, PIKE A, Goldstein M, Conrad L, Delbeck M, Hahn M, Meier H, Platzk M, Quigley A, Speedman D, SHRESTHA L, Mukhopadhyay S, BURGESS-BROWN N, TUCKER S, Mueller T, Decher N, CARPENTER E
Nature 582:443-447 . doi: 10.1038/s41586-020-2250-8
Publication date: April 28, 2020
PMID: 32499642
Telomere dysfunction cooperates with epigenetic alterations to impair murine embryonic stem cell fate commitment.
Criqui M, Qamra A, Chu TW, Sharma M, Tsao J, Henry DA, Barsyte-Lovejoy D, Arrowsmith CH, Winegarden N, Lupien M, Harrington L
Elife 9: . doi: 10.7554/eLife.47333
Publication date: April 16, 2020
PMID: 32297856
Targeting der kleinen GTPasen über ihre regulatorischen Proteine
Gray JL, Delft F, Brennan PE
Angewandte Chemie 132:6402-6428 . doi: 10.1002/ange.201900585
Publication date: April 15, 2020
PMID:
Development of 2-(4-pyridyl)-benzimidazoles as PKN2 chemical tools to probe cancer
Scott F, Fala AM, Pennicott LE, Reuillon TD, Massirer KB, Elkins JM, Ward SE
Bioorganic and Medicinal Chemistry Letters 30:127040- . doi: 10.1016/j.bmcl.2020.127040
Publication date: April 14, 2020
PMID: 32085971
The RESOLUTE consortium: unlocking SLC transporters for drug discovery.
Superti-Furga G, Lackner D, Wiedmer T, Ingles-Prieto A, Barbosa B, Girardi E, Goldmann U, Gürtl B, Klavins K, Klimek C, Lindinger S, Liñeiro-Retes E, Müller AC, Onstein S, Redinger G, Reil D, Sedlyarov V, Wolf G, Crawford M, Everley R, Hepworth D, Liu S, Noell S, Piotrowski M, Stanton R, Zhang H, Corallino S, Faedo A, Insidioso M, Maresca G, Redaelli L, Sassone F, Scarabottolo L, Stucchi M, Tarroni P, Tremolada S, Batoulis H, Becker A, Bender E, Chang YN, Ehrmann A, Müller-Fahrnow A, Pütter V, Zindel D, Hamilton B, Lenter M, Santacruz D, Viollet C, Whitehurst C, Johnsson K, Leippe P, Baumgarten B, Chang L, Ibig Y, Pfeifer M, Reinhardt J, Schönbett J, Selzer P, Seuwen K, Bettembourg C, Biton B, Czech J, de Foucauld H, Didier M, Licher T, Mikol V, Pommereau A, Puech F, Yaligara V, Edwards A, Bongers BJ, Heitman LH, IJzerman AP, Sijben HJ, van Westen GJP, Grixti J, Kell DB, Mughal F, Swainston N, Wright-Muelas M, Bohstedt T, Burgess-Brown N, Carpenter L, Dürr K, Hansen J, Scacioc A, Banci G, Colas C, Digles D, Ecker G, Füzi B, Gamsjäger V, Grandits M, Martini R, Troger F, Altermatt P, Doucerain C, Dürrenberger F, Manolova V, Steck AL, Sundström H, Wilhelm M, Steppan CM
Nat Rev Drug Discov . doi: 10.1038/d41573-020-00056-6
Publication date: April 7, 2020
PMID: 32265506
Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design
Curran PR, Radoux CJ, Smilova MD, Sykes RA, Higueruelo AP, Bradley AR, Marsden BD, Spring DR, Blundell TL, Leach AR, Pitt WR, Cole JC
Journal of chemical information and modeling 60:1911-1916 . doi: 10.1021/acs.jcim.9b00996
Publication date: April 1, 2020
PMID: 32207937

March 2020

Quantifying Target Occupancy of Small Molecules within Living Cells
Robers MB, Friedman-Ohana R, Huber KVM, Huber KVM, Kilpatrick L, Kilpatrick L, Vasta JD, Berger BT, Chaudhry C, Hill S, Hill S, Müller S, Müller S, Knapp S, Knapp S, Knapp S, Knapp S, Wood KV, Wood KV
Annual Review of Biochemistry 89:557-581 . doi: 10.1146/annurev-biochem-011420-092302
Publication date: March 24, 2020
PMID: 32208767
Structural Basis for EPC1-Mediated Recruitment of MBTD1 into the NuA4/TIP60 Acetyltransferase Complex.
Zhang H, Devoucoux M, Song X, Li L, Ayaz G, Cheng H, Tempel W, Dong C, Loppnau P, Côté J, Min J
Cell Rep 30(12):3996-4002.e4 . doi: 10.1016/j.celrep.2020.03.003
Publication date: March 24, 2020
PMID: 32209463
A Highly Selective Chemical Probe for Activin Receptor-like Kinases ALK4 and ALK5
Hanke T, Wong JF, Berger B-T, Abdi I, Berger LM, Tesch R, Tredup C, Bullock AN, Müller S, Knapp S
ACS Chemical Biology 15:862-870 . doi: 10.1021/acschembio.0c00076
Publication date: March 20, 2020
PMID: 32176847
Importance of Quantifying Drug-Target Engagement in Cells
Stefaniak J, Huber KVM
ACS Medicinal Chemistry Letters 11:403-406 . doi: 10.1021/acsmedchemlett.9b00570
Publication date: March 6, 2020
PMID: 32292539
Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas
Fortin J, Tian R, Zarrabi I, Hill G, Williams E, Sanchez-Duffhues G, Thorikay M, Ramachandran P, Siddaway R, Wong JF, Wu A, Apuzzo LN, Haight J, You-Ten A, Snow BE, Wakeham A, Goldhamer DJ, Schramek D, Bullock AN, Dijke PT, Hawkins C, Mak TW
Cancer Cell 37:308-323.e12 . doi: 10.1016/j.ccell.2020.02.002
Publication date: March 5, 2020
PMID: 32142668
Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding
Stach L, Morgan RM, Makhlouf L, Douangamath A, von Delft F, Zhang X, Freemont PS
FEBS Letters 594:933-943 . doi: 10.1002/1873-3468.13667
Publication date: March 1, 2020
PMID: 31701538
Effects of epigenetic pathway inhibitors on corticotroph tumour AtT20 cells
LINES K, FILIPPAKOPOULOS P, STEVENSON M, Lockstone H, WRIGHT B, BUCK D, BOUNTRA C, THAKKER RV
Endocrine-Related Cancer 27:163-174 . doi: 10.1530/ERC-19-0448
Publication date: March 1, 2020
PMID: 31935194

February 2020

Re-evaluating the mechanism of action of α,β-unsaturated carbonyl DUB inhibitors b-AP15 and VLX1570: a paradigmatic example of unspecific protein crosslinking with Michael acceptor motif-containing drugs
WARD JA, PINTO FERNANDEZ A, Cornelissen L, BONHAM S, DIAZ SAEZ L, Riant O, HUBER KVM, KESSLER BM, Feron O, Tate EW
Journal of Medicinal Chemistry 63:3756-3762 . doi: 10.1021/acs.jmedchem.0c00144
Publication date: February 28, 2020
PMID:
Structure-based view of the druggable genome.
Wang J, Yazdani S, Han A, Schapira M
Drug Discov. Today . doi: 10.1016/j.drudis.2020.02.006
Publication date: February 19, 2020
PMID: 32084498
MichelaNglo: sculpting protein views on web pages without coding
Ferla MP, Pagnamenta AT, Damerell D, Taylor JC, Marsden BD
Bioinformatics 36:3268-3270 . doi: 10.1093/bioinformatics/btaa104
Publication date: February 15, 2020
PMID: 32061125
2019

December 2019

Human MettL3-MettL14 complex is a sequence-specific DNA adenine methyltransferase active on single-strand and unpaired DNA in vitro.
Woodcock CB, Yu D, Hajian T, Li J, Huang Y, Dai N, Corrêa IR, Wu T, Vedadi M, Zhang X, Cheng X
Cell Discov 5:63 . doi: 10.1038/s41421-019-0136-4
Publication date: December 31, 2019
PMID: 31885874
Synthesis and Biological Investigation of (+)-JD1, an Organometallic BET Bromodomain Inhibitor
Hassell-Hart S, Runcie A, Krojer T, Doyle J, Lineham E, Ocasio CA, Neto BAD, Fedorov O, Marsh G, Maple H, Felix R, Banks R, Ciulli A, Picaud S, Filippakopoulos P, Von Delft F, Brennan P, Stewart HJS, Chevassut TJ, Walker M, Austin C, Morley S, Spencer J
Organometallics . doi: 10.1021/acs.organomet.9b00750
Publication date: December 17, 2019
PMID:
Discovery of a chemical probe for PRDM9.
Allali-Hassani A, Szewczyk MM, Ivanochko D, Organ SL, Bok J, Ho JSY, Gay FPH, Li F, Blazer L, Eram MS, Halabelian L, Dilworth D, Luciani GM, Lima-Fernandes E, Wu Q, Loppnau P, Palmer N, Talib SZA, Brown PJ, Schapira M, Kaldis P, O'Hagan RC, Guccione E, Barsyte-Lovejoy D, Arrowsmith CH, Sanders JM, Kattar SD, Bennett DJ, Nicholson B, Vedadi M
Nat Commun 10(1):5759 . doi: 10.1038/s41467-019-13652-x
Publication date: December 17, 2019
PMID: 31848333
Methyltransferase Inhibitors: Competing with, or Exploiting the Bound Cofactor.
Ferreira de Freitas R, Ivanochko D, Schapira M
Molecules 24(24): . doi: 10.3390/molecules24244492
Publication date: December 8, 2019
PMID: 31817960
Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension
BULLOCK A, Chaikuad A, Thangaratnarajah C, VON DELFT F
Scientific Reports 9:18351- . doi: 10.1038/s41598-019-54830-7
Publication date: December 4, 2019
PMID: 31797984
Chemical Probes for Protein Arginine Methyltransferases.
Ming Li AS, Li F, Eram MS, Bolotokova A, Dela Seña CC, Vedadi M
Methods . doi: 10.1016/j.ymeth.2019.11.017
Publication date: December 3, 2019
PMID: 31809836
Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2 (PC2)
WANG Q, COREY RA, Hedger G, Aryal P, GRIEBEN M, NASRALLAH C, Baronina A, PIKE A, Shi J, CARPENTER EP, SANSOM MSP
Structure 28:169-184.e5 . doi: 10.1016/j.str.2019.11.005
Publication date: December 2, 2019
PMID: 31806353

November 2019

Synthetic Peptides as Therapeutic Agents: Lessons Learned From Evolutionary Ancient Peptides and Their Transit Across Blood-Brain Barriers.
Lovejoy DA, Hogg DW, Dodsworth TL, Jurado FR, Read CC, D'Aquila AL, Barsyte-Lovejoy D
Front Endocrinol (Lausanne) 10:730 . doi: 10.3389/fendo.2019.00730
Publication date: November 30, 2019
PMID: 31781029
Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1
Ni X, Heidenreich D, Christott T, Bennett J, Moustakim M, Brennan PE, Fedorov O, Knapp S, Chaikuad A
ACS Medicinal Chemistry Letters 10:1661-1666 . doi: 10.1021/acsmedchemlett.9b00460
Publication date: November 25, 2019
PMID: 31857843
Janus kinase inhibition for autoinflammation in patients with DNASE2 deficiency
Hong Y, Capitani M, Murphy C, Pandey S, Cavounidis A, Takeshita H, Nanthapisal S, Yasuda T, Bader-Meunier B, McCreary D, Omoyinmi E, Rao A, Booth C, Gilmour K, Sebire N, Shah N, Klein N, Bullock AN, Eleftheriou D, Uhlig HH, Brogan P
Journal of Allergy and Clinical Immunology 145:701-705.e8 . doi: 10.1016/j.jaci.2019.11.020
Publication date: November 24, 2019
PMID: 31775019
HMCES Functions in the Alternative End-Joining Pathway of the DNA DSB Repair during Class Switch Recombination in B Cells.
Shukla V, Halabelian L, Balagere S, Samaniego-Castruita D, Feldman DE, Arrowsmith CH, Rao A, Aravind L
Mol. Cell . doi: 10.1016/j.molcel.2019.10.031
Publication date: November 15, 2019
PMID: 31806351
Binding and structural analyses of potent inhibitors of the human Ca<sup>2+</sup>/calmodulin dependent protein kinase kinase 2 (CAMKK2) identified from a collection of commercially-available kinase inhibitors
Profeta GS, Dos Reis CV, Santiago ADS, Godoi PHC, Fala AM, Wells CI, Sartori R, Salmazo APT, Ramos PZ, Massirer KB, Elkins JM, Drewry DH, Gileadi O, Couñago RM
Scientific reports 9:16452- . doi: 10.1038/s41598-019-52795-1
Publication date: November 11, 2019
PMID: 31712618
Emerging tools to investigate bromodomain functions
Kougnassoukou Tchara PE, Filippakopoulos P, Lambert JP
Methods . doi: 10.1016/j.ymeth.2019.11.003
Publication date: November 11, 2019
PMID: 31726225
Towards the Development of an In vivo Chemical Probe for Cyclin G Associated Kinase (GAK)
Asquith CRM, Bennett JM, Su L, Laitinen T, Elkins JM, Pickett JE, Wells CI, Li Z, Willson TM, Zuercher WJ
Molecules (Basel, Switzerland) 24:- . doi: 10.3390/molecules24224016
Publication date: November 6, 2019
PMID: 31698822
Multiple direct interactions of TBP with the MYC oncoprotein.
Wei Y, Resetca D, Li Z, Johansson-Åkhe I, Ahlner A, Helander S, Wallenhammar A, Morad V, Raught B, Wallner B, Kokubo T, Tong Y, Penn LZ, Sunnerhagen M
Nat. Struct. Mol. Biol. . doi: 10.1038/s41594-019-0321-z
Publication date: November 4, 2019
PMID: 31686052
Microenvironmental IL1β promotes breast cancer metastatic colonisation in the bone via activation of Wnt signalling
eyres R, clarke R, FARNIE G
Nature Communications 10:5016- . doi: 10.1038/s41467-019-12807-0
Publication date: November 1, 2019
PMID: 31676788
Design and Analysis of the 4-Anilinoquin(az)oline Kinase Inhibition Profiles of GAK/SLK/STK10 Using Quantitative Structure-Activity Relationships
Asquith CRM, Laitinen T, Bennett JM, Wells CI, Elkins JM, Zuercher WJ, Tizzard GJ, Poso A
ChemMedChem 15:26-49 . doi: 10.1002/cmdc.201900521
Publication date: November 1, 2019
PMID: 31675459

October 2019

Targeted protein degradation: expanding the toolbox.
Schapira M, Calabrese MF, Bullock AN, Crews CM
Nat Rev Drug Discov . doi: 10.1038/s41573-019-0047-y
Publication date: October 30, 2019
PMID: 31666732
Targeted protein degradation: expanding the toolbox
Schapira M, Calabrese MF, Bullock AN, Crews CM
Nature Reviews Drug Discovery 18:949-963 . doi: 10.1038/s41573-019-0047-y
Publication date: October 30, 2019
PMID: 31666732
Discovery of small molecule antagonists of the USP5 zinc finger ubiquitin-binding domain.
Mann MK, Franzoni I, de Freitas RF, Tempel W, Houliston S, Smith L, Vedadi M, Arrowsmith CH, Harding RJ, Schapira M
J. Med. Chem. . doi: 10.1021/acs.jmedchem.9b00988
Publication date: October 30, 2019
PMID: 31663737
SGC-AAK1-1: A Chemical Probe Targeting AAK1 and BMP2K
Wells C, Couñago RM, Limas JC, Almeida TL, Cook JG, Drewry DH, Elkins JM, Gileadi O, Kapadia NR, Lorente-Macias A, Pickett JE, Riemen A, Ruela-De-Sousa RR, Willson TM, Zhang C, Zuercher WJ, Zutshi R, Axtman AD
ACS Medicinal Chemistry Letters . doi: 10.1021/acsmedchemlett.9b00399
Publication date: October 29, 2019
PMID:
A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Cai XC, Zhang T, Kim EJ, Jiang M, Wang K, Wang J, Chen S, Zhang N, Wu H, Li F, Dela Seña CC, Zeng H, Vivcharuk V, Niu X, Zheng W, Lee JP, Chen Y, Barsyte D, Szewczyk M, Hajian T, Ibáñez G, Dong A, Dombrovski L, Zhang Z, Deng H, Min J, Arrowsmith CH, Mazutis L, Shi L, Vedadi M, Brown PJ, Xiang J, Qin LX, Xu W, Luo M
Elife 8: . doi: 10.7554/eLife.47110
Publication date: October 28, 2019
PMID: 31657716
Re-Evaluating the Mechanism of Action of α,β-Unsaturated Carbonyl DUB Inhibitors B-AP15 and VLX1570: A Paradigmatic Example of Unspecific Protein Crosslinking with Michael Acceptor Motif-Containing Drugs
WARD J, Pinto-Fernandez A, Cornelissen L, BONHAM S, DIAZ SAEZ L, Riant O, HUBER K, KESSLER B, Feron O, Tate E
ChemRxiv . doi:
Publication date: October 24, 2019
PMID:
Implementation of an antibody characterization procedure and application to the major ALS/FTD disease gene C9ORF72.
Laflamme C, McKeever PM, Kumar R, Schwartz J, Kolahdouzan M, Chen CX, You Z, Benaliouad F, Gileadi O, McBride HM, Durcan TM, Edwards AM, Healy LM, Robertson J, McPherson PS
Elife 8: . doi: 10.7554/eLife.48363
Publication date: October 15, 2019
PMID: 31612854
Structural basis for the recognition of non-methylated DNA by the CXXC domain.
Liu K, Min J
J. Mol. Biol. . doi: 10.1016/j.jmb.2019.09.025
Publication date: October 15, 2019
PMID: 31626811
Lessons from LIMK1 enzymology and their impact on inhibitor design
Salah E, Chatterjee D, Beltrami A, Tumber A, Preuss F, Canning P, Chaikuad A, Knaus P, Knapp S, Bullock AN, Mathea S
Biochemical Journal 476:3197-3209 . doi: 10.1042/bcj20190517
Publication date: October 13, 2019
PMID: 31652302
Development of macrocycle kinase inhibitors for ALK2 using Fibrodysplasia ossificans progressiva-derived endothelial cells
BULLOCK A, WILLIAMS E, KERR G
JBMR Plus 3:e10230- . doi: 10.1002/jbm4.10230
Publication date: October 6, 2019
PMID: 31768489
Targeting non-bromodomain chromatin readers.
Arrowsmith CH, Schapira M
Nat. Struct. Mol. Biol. 26(10):863-869 . doi: 10.1038/s41594-019-0290-2
Publication date: October 5, 2019
PMID: 31582844
SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses
Leung S, Bodkin M, von Delft F, Brennan P, Morris G
ChemRxiv . doi: 10.26434/chemrxiv.8100203.v1
Publication date: October 4, 2019
PMID:
Cryo-EM structures of the human glutamine transporter SLC1A5 (ASCT2) in the outward-facing conformation
Yu X, Plotnikova O, Bonin PD, Subashi TA, McLellan TJ, Dumlao D, Che Y, Dong YY, Carpenter EP, West GM, Qiu X, Culp JS, Han S
eLife 8:- . doi: 10.7554/eLife.48120
Publication date: October 2, 2019
PMID: 31580259

September 2019

Modular Synthesis of Di- and Trisubstituted Imidazoles from Ketones and Aldehydes: A Route to Kinase Inhibitors.
de Toledo I, Grigolo TA, Bennett JM, Elkins JM, Pilli RA
J Org Chem . doi: 10.1021/acs.joc.9b01844
Publication date: September 30, 2019
PMID: 31460764
Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension
Chaikuad A, Thangaratnarajah C, von Delft F, Bullock AN
Biorxiv . doi: 10.1101/786756
Publication date: September 29, 2019
PMID:
SETD7 at the heart of chromatin factor interplay.
Barsyte-Lovejoy D
Stem Cell Investig 6:20 . doi: 10.21037/sci.2019.06.01
Publication date: September 29, 2019
PMID: 31559307
A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
Fagan V, Johansson C, Gileadi C, Monteiro O, Dunford JE, Nibhani R, Philpott M, Malzahn J, Wells G, Farham R, Cribbs A, Halidi N, Li F, Chau I, Greschik H, Velupillai S, Allali-Hassani A, Bennett JM, Christott T, Giroud C, Lewis AM, Huber KVM, Athanasou N, Bountra C, Jung M, Schüle R, Vedadi M, Arrowsmith CH, Xiong Y, Jin J, Fedorov O, Farnie G, Brennan PE, Oppermann UCT
J. Med. Chem. . doi: 10.1021/acs.jmedchem.9b00562
Publication date: September 24, 2019
PMID: 31550156

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