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Target
E3 ubiquitin-protein ligase XIAP
Ligand
BDBM50441334
Substrate
n/a
Meas. Tech.
ChEMBL_984068 (CHEMBL2434426)
EC50
140±n/a nM
Citation
 Donnell, AF; Michoud, C; Rupert, KC; Han, X; Aguilar, D; Frank, KB; Fretland, AJ; Gao, L; Goggin, B; Hogg, JH; Hong, K; Janson, CA; Kester, RF; Kong, N; Le, K; Li, S; Liang, W; Lombardo, LJ; Lou, Y; Lukacs, CM; Mischke, S; Moliterni, JA; Polonskaia, A; Schutt, AD; Solis, DS; Specian, A; Taylor, RT; Weisel, M; Remiszewski, SW Benzazepinones and benzoxazepinones as antagonists of inhibitor of apoptosis proteins (IAPs) selective for the second baculovirus IAP repeat (BIR2) domain. J Med Chem 56:7772-87 (2013) [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:
BDBM50441334
Synonyms:
CHEMBL2431755 | CHEMBL2436227
Type:
Small organic molecule
Emp. Form.:
C34H32N6O4
Mol. Mass.:
588.6557
SMILES:
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)|
Structure:
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