Reaction Details Report a problem with these data
Target
E3 ubiquitin-protein ligase XIAP [124-240]
Ligand
BDBM237645
Substrate
n/a
Meas. Tech.
TR-FRET Assay
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
15±n/a nM
Comments
extracted
Citation
 Donnell, AF; Han, X; Kester, RF; Kong, N; Le, K; Lou, Y; Michoud, C; Moliterni, JA; Remiszewski, S; Rupert, KC; Yun, W Substituted hetero-azepinones US Patent  US9394263 Publication Date 7/19/2016 
Target
Name:
E3 ubiquitin-protein ligase XIAP [124-240]
Synonyms:
API3 | BIRC4 | Baculoviral IAP repeat-containing protein 2 (BIR2) | E3 ubiquitin-protein ligase XIAP (BIR2) | E3 ubiquitin-protein ligase XIAP BIR2 | IAP3 | XIAP | XIAP protein BIR2 | XIAP_HUMAN
Type:
Protein
Mol. Mass.:
13562.46
Organism:
Artificial Sequence
Description:
TR-FRET peptide Corresponds to amino acids 124-240 of human XIAP.
Residue:
117
Sequence:
RDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNIRSE
  
Inhibitor
Name:
BDBM237645
Synonyms:
US9394263, 57
Type:
Small organic molecule
Emp. Form.:
C29H26ClN5O3
Mol. Mass.:
528.001
SMILES:
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(-c3ccccc3C#N)c3ccccc23)C1=O |r,wU:7.6,wD:2.2,(-9.5,.38,;-8.17,1.15,;-6.83,.38,;-6.83,-1.16,;-5.5,1.15,;-5.5,2.69,;-4.16,.38,;-2.83,1.15,;-2.83,2.69,;-1.63,3.65,;-.13,3.3,;.74,4.58,;2.28,4.46,;2.95,3.07,;2.08,1.8,;.54,1.92,;-.13,.53,;1.01,-.44,;2.55,-.44,;3.79,.46,;3.79,2,;5.04,-.44,;6.52,-.05,;6.92,1.44,;8.41,1.84,;9.5,.75,;9.1,-.74,;7.6,-1.19,;7.2,-2.68,;6.8,-4.16,;4.56,-1.91,;5.33,-3.24,;4.56,-4.58,;3.02,-4.58,;2.25,-3.24,;3.02,-1.91,;-1.63,.19,;-2.03,-1.3,)|
Structure:
Search PDB for entries with ligand similarity: