Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4 [44-168]
Ligand
BDBM205448
Substrate
n/a
Meas. Tech.
AlphaScreen BRD Binding Assay
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
209±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:
BDBM205448
Synonyms:
IBETx2-PEG0 (29)
Type:
Small organic molecule
Emp. Form.:
C52H50N12O8
Mol. Mass.:
971.029
SMILES:
COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:49.53,7.7,(-6.56,-.26,;-5.23,.51,;-3.9,1.28,;-2.56,.51,;-1.23,1.28,;.11,.51,;.58,-.96,;-.42,-1.89,;-1.96,-1.51,;.02,-3.06,;1.56,-3.06,;2.33,-4.39,;1.56,-5.73,;.02,-5.73,;-.75,-4.39,;2.12,-.96,;2.89,-2.29,;2.6,.51,;3.93,1.28,;5.17,.39,;5.09,-1.07,;6.84,1.15,;8.37,-.16,;9.91,-.11,;11.14,.88,;12.47,.11,;12.47,-1.43,;13.56,1.2,;14.89,.43,;16.05,1.2,;16.05,2.74,;17.38,3.51,;18.72,2.74,;20.05,3.51,;21.39,2.74,;22.72,3.51,;24.05,2.74,;24.05,1.2,;25.14,3.83,;24.44,5.2,;22.92,4.96,;21.83,6.05,;21.39,1.2,;22.72,.43,;24.05,-.34,;20.05,.43,;18.72,1.2,;17.38,.43,;16.91,-1.04,;17.91,-1.97,;19.45,-1.59,;17.47,-3.14,;15.93,-3.14,;15.16,-4.48,;15.93,-5.81,;17.47,-5.81,;18.24,-4.48,;15.37,-1.04,;14.6,-2.37,;1.44,1.28,;1.44,2.82,;.11,3.59,;-1.23,2.82,;-2.56,3.59,;-3.9,2.82,;-5.23,3.59,;-6.56,2.82,;-6.56,1.28,;-7.65,3.91,;-6.95,5.28,;-5.43,5.04,;-4.34,6.13,)|
Structure:
Search PDB for entries with ligand similarity: