Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4 [44-168]
Ligand
BDBM205444
Substrate
n/a
Meas. Tech.
AlphaScreen BRD Binding Assay
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
18.1±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:
BDBM205444
Synonyms:
2S+IBET-PEG1 (24)
Type:
Small organic molecule
Emp. Form.:
C49H48ClN11O8S
Mol. Mass.:
986.492
SMILES:
COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:53.59,c:6,(-5.7,4.34,;-4.06,4.67,;-3.14,3.26,;-3.7,1.8,;-1.9,3.7,;-.81,2.61,;-.58,1.09,;.75,.32,;2.18,.88,;3.52,.11,;3.92,-1.37,;4.66,1.15,;4.04,2.55,;2.64,2.36,;1.77,3.63,;2.33,5.1,;3.81,5.5,;1.13,6.07,;-.16,5.23,;.24,3.74,;5.75,.22,;5.75,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.99,.99,;16.65,.22,;16.65,-1.32,;17.74,1.31,;19.07,.54,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,;25.57,1.31,;26.9,.54,;28.23,-.23,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;.75,-1.22,;2.08,-1.99,;2.08,-3.53,;.75,-4.3,;.75,-5.84,;-.58,-3.53,;-.58,-1.99,)|
Structure:
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