Table 1. Values of the best KD measured by ITC for bromodomains (BRDs) and values of ΔGIFST for the cluster of hydration sites that is the easiest to displace from apo-protein structures of corresponding BRDs from Protein Data Bank.

BRD
KD
[nM]
MW
Name
Reference
ΔGIFST
[kcal/mol]
PDB ID
BRD7
239
353.40
BI-9564
www.thesgc.org/chemical-probes/BI-9564
-16.25
2I7K
BRD9
14
353.40
BI-9564
www.thesgc.org/chemical-probes/BI-9564
-19.07
3HME (A-B)
CECR2
80
495.70
NVS-1
www.thesgc.org/chemical-probes/NVS-1
-19.63
3NXB (A-B)
BPTF
2800
187
GSK1379725A
Ulrick, A. et al. ACS Chem. Biol. 2015.
-21.50
2F6J (A-C), 2F6N (A-B), 2FSA (A-C)
BRD2(2)
52
423.17
GW841819X
Chung, C. et al. J. Med. Chem. 2011.
-21.53
2E3K (A), 2G4A (A-U), 4QEU
PBRM1(5)
48
321.40
PFI-3
http://www.thesgc.org/chemical-probes/PFI-3
-21.66
3G0J (A-B)
BRD2(1)
46
423.17
GW841819X
Chung, C. et al. J. Med. Chem. 2011.
-22.44
1X0J (A-C), 2DVQ (C), 2DVR (C), 2DVS (C), 3AQA (B-C)
BAZ2A
109
357.42
BAZ2-IRC
Drouin, L. et al. J. Med. Chem. 2015.
-22.78
4LZ2
SMARCA4
89
321.40
PFI-3
http://www.thesgc.org/chemical-probes/PFI-3
-22.94
2GRC
BRD3(2)
19
423.17
GW841819X
Chung, C. et al. J. Med. Chem. 2011.
-23.77
2E7N (A), 2OO1 (A-D)
BRD4(2)
25
414.50
MS417
Zhang, G. J. Biol. Chem. 2012.
-23.93
2DWW, 2I8N (A), 2OUO, 3JVL, 3JVM
CREBBP
21
508.20
SGC-CBP30
Hay, A. D. J. Am. Chem. Soc 2014.
-24.16
3DWY (A-B)
BAZ2B
136
371.00
GSK2801
Chen, P. et al. J. Med. Chem. 2015.
-24.22
2E7O (A), 3G0L, 4CUP, 4CUQ, 4CUR, 4CUS, 4CUT, 4CUU
EP300
38
508.20
SGC-CBP30
Hay, A. D. J. Am. Chem. Soc 2014.
-24.53
3I3J (A-L)
BRD1
108
383.42
NI-57
www.thesgc.org/chemical-probes/NI-57
-24.87
3RCW (A-H), 5AME (A), 5AMF (B)
BRD3(1)
19
423.17
GW841819X
Chung, C. et al. J. Med. Chem. 2011.
-24.91
2NXB (A-B), 2YW5 (A)
TIF1α
31
643.00
N-(6-{3-[4-(Dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3,4-dimethoxybenzene-1-sulfonamide
Palmer, W. W. et al. J. Med. Chem. 2015.
-26.35
2YYN (A-D), 3O33 (A-D), 3O37 (A-D)
BRD4(1)
26
423.17
GW841819X
Chung, C. et al. J. Med. Chem. 2011.
-26.83
2OSS, 4IOR, 4LYI
BRPF1
13
380.45
PFI-4
www.thesgc.org/chemical-probes/PFI-4
-28.06
2D9E (A-T), 4LC2
ATAD2
1500
350.40
5-(5-aminopyridin-3-yl)-3-methyl-8-(piperidin-4-ylamino)-1,7-naphthyridin-2(1H )-one
Dremont, E. H. et al. J. Med. Chem. 2015.
-38.05
3DAI

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