Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4 [44-168]
Ligand
BDBM205443
Substrate
n/a
Meas. Tech.
AlphaScreen BRD Binding Assay
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
439±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:
BDBM205443
Synonyms:
2S+IBET-PEG0 (23)
Type:
Small organic molecule
Emp. Form.:
C47H44ClN11O7S
Mol. Mass.:
942.44
SMILES:
COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:50.56,c:6,(-5.91,-1.27,;-4.65,-.17,;-3.15,-.92,;-2.91,-2.46,;-2.3,.08,;-.81,-.32,;.15,-1.52,;1.69,-1.52,;2.65,-.32,;4.19,-.32,;4.86,-1.49,;4.66,1.15,;3.42,2.05,;2.3,1.18,;.92,1.85,;.66,3.4,;1.75,4.49,;-.86,3.64,;-1.56,2.27,;-.47,1.18,;5.83,.55,;6.25,-.99,;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,;2.46,-2.86,;4,-2.86,;4.77,-4.19,;4,-5.52,;4.77,-6.86,;2.46,-5.52,;1.69,-4.19,)|
Structure:
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