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Target
E3 ubiquitin-protein ligase XIAP
Ligand
BDBM50393508
Substrate
n/a
Meas. Tech.
ChEMBL_856196 (CHEMBL2162880)
Kd
4.4±n/a nM
Citation
 Cai, Q; Sun, H; Peng, Y; Lu, J; Nikolovska-Coleska, Z; McEachern, D; Liu, L; Qiu, S; Yang, CY; Miller, R; Yi, H; Zhang, T; Sun, D; Kang, S; Guo, M; Leopold, L; Yang, D; Wang, S A potent and orally active antagonist (SM-406/AT-406) of multiple inhibitor of apoptosis proteins (IAPs) in clinical development for cancer treatment. J Med Chem 54:2714-26 (2011) [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:
BDBM50393508
Synonyms:
CHEMBL2158054
Type:
Small organic molecule
Emp. Form.:
C59H71N9O10
Mol. Mass.:
1066.2493
SMILES:
CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)nn1)c1ccccc1)C(=O)CC(C)C |r,wU:2.2,15.20,22.23,12.16,7.6,(2.82,-34.14,;2.26,-32.71,;.74,-32.47,;-.23,-33.67,;.18,-31.04,;-1.34,-30.8,;1.14,-29.83,;.58,-28.4,;-.96,-28.37,;-2.02,-27.25,;-1.99,-25.7,;-.87,-24.63,;.67,-24.67,;1.4,-23.32,;2.91,-23.59,;3.13,-25.11,;1.74,-25.79,;1.7,-27.33,;3.11,-27.95,;4.49,-25.84,;4.54,-27.38,;5.6,-24.78,;7.08,-25.21,;7.56,-26.68,;9.01,-27.15,;9.01,-28.69,;10.33,-29.49,;11.68,-28.74,;13,-29.54,;14.35,-28.79,;15.67,-29.59,;17.02,-28.84,;18.34,-29.64,;19.69,-28.89,;21.01,-29.68,;22.36,-28.93,;23.68,-29.73,;25.03,-28.98,;25.06,-27.44,;26.35,-29.78,;26.31,-31.32,;27.63,-32.11,;28.98,-31.37,;29.01,-29.82,;27.69,-29.03,;29.76,-28.47,;28.98,-27.15,;31.31,-28.46,;30.3,-32.16,;31.64,-31.41,;31.66,-29.89,;32.99,-29.13,;34.32,-29.92,;35.67,-29.17,;34.3,-31.46,;32.96,-32.2,;32.94,-33.74,;31.59,-34.5,;31.56,-36.02,;30.22,-36.76,;30.2,-38.3,;28.9,-35.97,;28.93,-34.44,;30.28,-33.7,;7.55,-29.17,;6.64,-27.92,;8.2,-24.15,;9.67,-24.58,;10.79,-23.53,;10.42,-22.03,;8.94,-21.59,;7.83,-22.66,;-3.52,-27.61,;-4.58,-26.5,;-3.95,-29.09,;-5.45,-29.46,;-5.88,-30.94,;-6.52,-28.35,)|
Structure:
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