Reaction Details Report a problem with these data
Target
E3 ubiquitin-protein ligase XIAP
Ligand
BDBM50542269
Substrate
n/a
Meas. Tech.
ChEMBL_1986461 (CHEMBL4620008)
IC50
39±n/a nM
Citation
 Blaquiere, N; Villemure, E; Staben, ST Medicinal Chemistry of Inhibiting RING-Type E3 Ubiquitin Ligases. J Med Chem 63:7957-7985 (2020) [PubMed]  Article 
Target
Name:
E3 ubiquitin-protein ligase XIAP
Synonyms:
API3 | BIRC4 | E3 ubiquitin-protein ligase XIAP | IAP3 | Inhibitor of apoptosis protein 3 | Inhibitor of apoptosis protein 3 (XIAP) | X-linked inhibitor of apoptosis | X-linked inhibitor of apoptosis protein (XIAP) | XIAP | XIAP_HUMAN
Type:
Protein
Mol. Mass.:
56685.27
Organism:
Homo sapiens (Human)
Description:
P98170
Residue:
497
Sequence:
MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDTVRCFSCHAAVDRWQYGDSAVGRHRKVSPNCRFINGFYLENSATQSTNSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRSESDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQEEKLCKICMDRNIAIVFVPCGHLVTCKQCAEAVDKCPMCYTVITFKQKIFMS
  
Inhibitor
Name:
BDBM50542269
Synonyms:
CHEMBL4632870
Type:
Small organic molecule
Emp. Form.:
C35H34N6O3
Mol. Mass.:
586.6829
SMILES:
CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2C[C@]11CCOCC1 |r,wU:38.43,wD:2.2,(28.68,-27.4,;30.16,-27,;31.26,-28.09,;30.86,-29.58,;32.74,-27.69,;33.15,-26.2,;33.83,-28.78,;35.32,-28.38,;36.27,-29.6,;35.5,-30.93,;37.82,-29.6,;38.59,-30.93,;37.82,-32.26,;38.44,-33.68,;39.93,-34.07,;41.42,-34.47,;37.3,-34.7,;37.3,-36.24,;38.63,-37.01,;38.63,-38.55,;37.29,-39.32,;35.97,-38.56,;35.96,-37.02,;34.62,-36.25,;33.29,-35.48,;35.96,-33.93,;34.5,-34.4,;33.36,-33.38,;33.68,-31.88,;35.14,-31.39,;36.29,-32.43,;38.8,-28.42,;40.27,-28.88,;41.39,-27.84,;41.06,-26.34,;39.59,-25.88,;38.46,-26.91,;37.08,-26.23,;35.68,-26.88,;36.34,-25.49,;35.48,-24.21,;33.94,-24.33,;33.27,-25.72,;34.15,-27,)|
Structure:
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