Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4 [57-168]
Ligand
BDBM220622
Substrate
n/a
Meas. Tech.
Bromodomain Domain Binding Assay
pH
6±n/a
Temperature
298.15±n/a K
Ki
1.8±n/a nM
Comments
extracted
Citation
 Wang, L; Pratt, JK; McDaniel, KF; Dai, Y; Fidanze, SD; Hasvold, L; Holms, JH; Kati, WM; Liu, D; Mantei, RA; McClellan, WJ; Sheppard, GS; Wada, CK Bromodomain inhibitors US Patent  US9296741 Publication Date 3/29/2016 
Target
Name:
Bromodomain-containing protein 4 [57-168]
Synonyms:
BRD4 | BRD4_HUMAN | Bromodomain-containing protein 4 (BRD4) | Bromodomain-containing protein 4 (BRD4)(aa 57-168) | Bromodomain-containing protein 4 (BRD4-BD1) | HUNK1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
13496.03
Organism:
Homo sapiens (Human)
Description:
BDI: amino acids K57-E168
Residue:
112
Sequence:
KRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
  
Inhibitor
Name:
BDBM220622
Synonyms:
US9296741, 211 | US9296741, 212
Type:
Small organic molecule
Emp. Form.:
C23H28N2O5S
Mol. Mass.:
444.544
SMILES:
CCS(=O)(=O)c1ccc(OC2CCC(C)(O)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |(5.45,1.27,;6.22,2.6,;5.45,3.93,;4.68,5.27,;6.78,4.7,;4.12,3.16,;2.78,3.93,;1.45,3.16,;1.45,1.62,;.12,.85,;-1.22,1.62,;-2.55,.85,;-3.88,1.62,;-3.88,3.16,;-5.42,3.22,;-4.7,4.47,;-2.55,3.93,;-1.22,3.16,;2.78,.85,;4.12,1.62,;2.78,-.69,;4.12,-1.46,;4.12,-3,;5.45,-3.77,;2.78,-3.77,;2.78,-5.31,;1.45,-3,;-.01,-3.47,;-.92,-2.23,;-.01,-.98,;1.45,-1.46,)|
Structure:
Search PDB for entries with ligand similarity: