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Caflisch A (2017) Virtual screen to NMR (VS2NMR): discovery of fragment hits for the CBP
bromodomain. Bioorg Med Chem Lett 27(11):2472–2478. https://doi.org/10.1016/j.bmcl.
2017.04.001
101. Wang N, Li F, Bao H, Li J, Wu J, Ruan K (2016) NMR fragment screening hit induces
plasticity of BRD7/9 bromodomains. Chembiochem 17(15):1456–1463. https://doi.org/10.
1002/cbic.201600184
102. Gossert AD, Jahnke W (2016) NMR in drug discovery: a practical guide to identification and
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103. Perell GT, Mishra NK, Sudhamalla B, Ycas PD, Islam K, Pomerantz WCK (2017) Specific
acetylation patterns of H2A.Z form transient interactions with the BPTF bromodomain.
Biochemistry 56(35):4607–4615. https://doi.org/10.1021/acs.biochem.7b00648
104. Navratilova I, Aristotelous T, Hopkins AL, Picaud S, Chaikuad A, Knapp S, Filappakopoulos
P (2016) Discovery of new bromodomain scaffolds by biosensor fragment screening. ACS
Med Chem Lett 7(12):1213–1218
105. Picaud S, Da Costa D, Thanasopoulou A, Filippakopoulos P, Fish PV, Philpott M, Fedorov O,
Brennan P, Bunnage ME, Owen DR, Bradner JE, Taniere P, O’Sullivan B, Müller S,
Schwaller J, Stankovic T, Knapp S (2013) PFI-1, a highly selective protein interaction
inhibitor, targeting BET bromodomains. Cancer Res 73(11):3336–3346. https://doi.org/10.
1158/0008-5472.can-12-3292
106. Ember SWJ, Zhu J-Y, Olesen SH, Martin MP, Becker A, Berndt N, Georg GI, Schönbrunn E
(2014) Acetyl-lysine binding site of bromodomain-containing protein 4 (BRD4) interacts
with diverse kinase inhibitors. ACS Chem Biol 9(5):1160–1171. https://doi.org/10.1021/
cb500072z
107. Gerstenberger BS, Trzupek JD, Tallant C, Fedorov O, Filippakopoulos P, Brennan PE,
Fedele V, Martin S, Picaud S, Rogers C, Parikh M, Taylor A, Samas B, O’Mahony A,
Berg E, Pallares G, Torrey AD, Treiber DK, Samardjiev IJ, Nasipak BT, Padilla-Benavides T,
Wu Q, Imbalzano AN, Nickerson JA, Bunnage ME, Müller S, Knapp S, Owen DR (2016)
Identification of a chemical probe for family VIII bromodomains through optimization of a
fragment hit. J Med Chem 59(10):4800–4811. https://doi.org/10.1021/acs.jmedchem.6b00012
108. Chaikuad A, Lang S, Brennan PE, Temperini C, Fedorov O, Hollander J, Nachane R, Abell C,
Müller S, Siegal G, Knapp S (2016) Structure-based identification of inhibitory fragments
targeting the p300/CBP-associated factor bromodomain. J Med Chem 59(4):1648–1653.
https://doi.org/10.1021/acs.jmedchem.5b01719
109. Martin LJ, Koegl M, Bader G, Cockcroft X-L, Fedorov O, Fiegen D, Gerstberger T, Hofmann
MH, Hohmann AF, Kessler D, Knapp S, Knesl P, Kornigg S, Müller S, Nar H, Rogers C,
Rumpel K, Schaaf O, Steurer S, Tallant C, Vakoc CR, Zeeb M, Zoephel A, Pearson M,
Boehmelt G, McConnell D (2016) Structure-based design of an in vivo active selective BRD9
inhibitor. J Med Chem 59(10):4462–4475. https://doi.org/10.1021/acs.jmedchem.5b01865
110. Chen P, Chaikuad A, Bamborough P, Bantscheff M, Bountra C, Chung C-w, Fedorov O,
Grandi P, Jung D, Lesniak R, Lindon M, Müller S, Philpott M, Prinjha R, Rogers C,
Selenski C, Tallant C, Werner T, Willson TM, Knapp S, Drewry DH (2016) Discovery and
characterization of GSK2801, a selective chemical probe for the bromodomains BAZ2A and
BAZ2B. J Med Chem 59(4):1410–1424. https://doi.org/10.1021/acs.jmedchem.5b00209
111. Bamborough P, Diallo H, Goodacre JD, Gordon L, Lewis A, Seal JT, Wilson DM, Woodrow
MD, Chung C-w (2012) Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. J Med Chem 55(2):587–596. https://doi.org/10.
1021/jm201283q
112. Chung C-w, Dean AW, Woolven JM, Bamborough P (2012) Fragment-based discovery of
bromodomain inhibitors part 1: inhibitor binding modes and implications for lead discovery.
J Med Chem 55(2):576–586. https://doi.org/10.1021/jm201320w
113. Molina DM, Jafari R, Ignatushchenko M, Seki T, Larsson EA, Dan C, Sreekumar L, Cao Y,
Nordlund P (2013) Monitoring drug target engagement in cells and tissues using the cellular
thermal shift assay. Science 341(6141):84–87. https://doi.org/10.1126/science.1233606
334
W. C. K. Pomerantz et al.
Caflisch A (2017) Virtual screen to NMR (VS2NMR): discovery of fragment hits for the CBP
bromodomain. Bioorg Med Chem Lett 27(11):2472–2478. https://doi.org/10.1016/j.bmcl.
2017.04.001
101. Wang N, Li F, Bao H, Li J, Wu J, Ruan K (2016) NMR fragment screening hit induces
plasticity of BRD7/9 bromodomains. Chembiochem 17(15):1456–1463. https://doi.org/10.
1002/cbic.201600184
102. Gossert AD, Jahnke W (2016) NMR in drug discovery: a practical guide to identification and
validation of ligands interacting with biological macromolecules. Prog Nucl Magn Reson
Spectrosc 97(Supplement C):82–125. https://doi.org/10.1016/j.pnmrs.2016.09.001
103. Perell GT, Mishra NK, Sudhamalla B, Ycas PD, Islam K, Pomerantz WCK (2017) Specific
acetylation patterns of H2A.Z form transient interactions with the BPTF bromodomain.
Biochemistry 56(35):4607–4615. https://doi.org/10.1021/acs.biochem.7b00648
104. Navratilova I, Aristotelous T, Hopkins AL, Picaud S, Chaikuad A, Knapp S, Filappakopoulos
P (2016) Discovery of new bromodomain scaffolds by biosensor fragment screening. ACS
Med Chem Lett 7(12):1213–1218
105. Picaud S, Da Costa D, Thanasopoulou A, Filippakopoulos P, Fish PV, Philpott M, Fedorov O,
Brennan P, Bunnage ME, Owen DR, Bradner JE, Taniere P, O’Sullivan B, Müller S,
Schwaller J, Stankovic T, Knapp S (2013) PFI-1, a highly selective protein interaction
inhibitor, targeting BET bromodomains. Cancer Res 73(11):3336–3346. https://doi.org/10.
1158/0008-5472.can-12-3292
106. Ember SWJ, Zhu J-Y, Olesen SH, Martin MP, Becker A, Berndt N, Georg GI, Schönbrunn E
(2014) Acetyl-lysine binding site of bromodomain-containing protein 4 (BRD4) interacts
with diverse kinase inhibitors. ACS Chem Biol 9(5):1160–1171. https://doi.org/10.1021/
cb500072z
107. Gerstenberger BS, Trzupek JD, Tallant C, Fedorov O, Filippakopoulos P, Brennan PE,
Fedele V, Martin S, Picaud S, Rogers C, Parikh M, Taylor A, Samas B, O’Mahony A,
Berg E, Pallares G, Torrey AD, Treiber DK, Samardjiev IJ, Nasipak BT, Padilla-Benavides T,
Wu Q, Imbalzano AN, Nickerson JA, Bunnage ME, Müller S, Knapp S, Owen DR (2016)
Identification of a chemical probe for family VIII bromodomains through optimization of a
fragment hit. J Med Chem 59(10):4800–4811. https://doi.org/10.1021/acs.jmedchem.6b00012
108. Chaikuad A, Lang S, Brennan PE, Temperini C, Fedorov O, Hollander J, Nachane R, Abell C,
Müller S, Siegal G, Knapp S (2016) Structure-based identification of inhibitory fragments
targeting the p300/CBP-associated factor bromodomain. J Med Chem 59(4):1648–1653.
https://doi.org/10.1021/acs.jmedchem.5b01719
109. Martin LJ, Koegl M, Bader G, Cockcroft X-L, Fedorov O, Fiegen D, Gerstberger T, Hofmann
MH, Hohmann AF, Kessler D, Knapp S, Knesl P, Kornigg S, Müller S, Nar H, Rogers C,
Rumpel K, Schaaf O, Steurer S, Tallant C, Vakoc CR, Zeeb M, Zoephel A, Pearson M,
Boehmelt G, McConnell D (2016) Structure-based design of an in vivo active selective BRD9
inhibitor. J Med Chem 59(10):4462–4475. https://doi.org/10.1021/acs.jmedchem.5b01865
110. Chen P, Chaikuad A, Bamborough P, Bantscheff M, Bountra C, Chung C-w, Fedorov O,
Grandi P, Jung D, Lesniak R, Lindon M, Müller S, Philpott M, Prinjha R, Rogers C,
Selenski C, Tallant C, Werner T, Willson TM, Knapp S, Drewry DH (2016) Discovery and
characterization of GSK2801, a selective chemical probe for the bromodomains BAZ2A and
BAZ2B. J Med Chem 59(4):1410–1424. https://doi.org/10.1021/acs.jmedchem.5b00209
111. Bamborough P, Diallo H, Goodacre JD, Gordon L, Lewis A, Seal JT, Wilson DM, Woodrow
MD, Chung C-w (2012) Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. J Med Chem 55(2):587–596. https://doi.org/10.
1021/jm201283q
112. Chung C-w, Dean AW, Woolven JM, Bamborough P (2012) Fragment-based discovery of
bromodomain inhibitors part 1: inhibitor binding modes and implications for lead discovery.
J Med Chem 55(2):576–586. https://doi.org/10.1021/jm201320w
113. Molina DM, Jafari R, Ignatushchenko M, Seki T, Larsson EA, Dan C, Sreekumar L, Cao Y,
Nordlund P (2013) Monitoring drug target engagement in cells and tissues using the cellular
thermal shift assay. Science 341(6141):84–87. https://doi.org/10.1126/science.1233606
334
W. C. K. Pomerantz et al.