Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4 [44-168]
Ligand
BDBM205445
Substrate
n/a
Meas. Tech.
AlphaScreen BRD Binding Assay
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
117±0.0 nM
Comments
extracted
Citation
 Tanaka, M; Roberts, JM; Seo, HS; Souza, A; Paulk, J; Scott, TG; DeAngelo, SL; Dhe-Paganon, S; Bradner, JE Design and characterization of bivalent BET inhibitors. Nat Chem Biol 12:1089-1096 (2016) [PubMed]  Article 
Target
Name:
Bromodomain-containing protein 4 [44-168]
Synonyms:
BET bromodomain 4(1) (BRD4(1)) | BRD4 | BRD4-BD1 protein (aa 44-168) | BRD4_HUMAN | Bromodomain protein 4 (BRD4-BD1) | Bromodomain-containing protein 4 (BRD4-BD1) | Bromodomain-containing protein 4 (BRD4) (aa 44-168) | Bromodomain-containing protein 4 (BRD4-BD1) | Bromodomain-containing protein 4 bromodomain 1 (BRD4-BD1) | HUNK1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
14866.49
Organism:
Homo sapiens (Human)
Description:
aa (44-168)
Residue:
125
Sequence:
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
  
Inhibitor
Name:
BDBM205445
Synonyms:
IBETx2-PEG2 (31)
Type:
Small organic molecule
Emp. Form.:
C56H58N12O10
Mol. Mass.:
1059.1341
SMILES:
COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:55.59,7.7,(-6.36,-.34,;-5.02,.43,;-3.69,1.2,;-2.36,.43,;-1.02,1.2,;.31,.43,;.79,-1.03,;-.22,-1.97,;-1.76,-1.58,;.22,-3.14,;1.76,-3.14,;2.53,-4.47,;1.76,-5.81,;.22,-5.81,;-.55,-4.47,;2.33,-1.03,;3.1,-2.37,;2.8,.43,;4.14,1.2,;5.75,.47,;5.92,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.4,-.66,;20.28,-.22,;20.72,-2.31,;21.37,.87,;22.7,.1,;23.86,.87,;23.86,2.41,;25.19,3.18,;26.53,2.41,;27.86,3.18,;29.2,2.41,;30.53,3.18,;31.86,2.41,;31.86,.87,;32.95,3.5,;32.25,4.87,;30.73,4.63,;29.64,5.72,;29.2,.87,;30.53,.1,;31.86,-.67,;27.86,.1,;26.53,.87,;25.19,.1,;24.72,-1.37,;25.72,-2.3,;27.26,-1.92,;25.28,-3.47,;23.74,-3.47,;22.97,-4.81,;23.74,-6.14,;25.28,-6.14,;26.05,-4.81,;23.18,-1.37,;22.41,-2.7,;1.64,1.2,;1.64,2.74,;.31,3.51,;-1.02,2.74,;-2.36,3.51,;-3.69,2.74,;-5.02,3.51,;-6.36,2.74,;-6.36,1.2,;-7.45,3.83,;-6.75,5.2,;-5.23,4.96,;-4.14,6.05,)|
Structure:
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