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Target
E3 ubiquitin-protein ligase XIAP
Ligand
BDBM50145772
Substrate
n/a
Meas. Tech.
ChEMBL_38678 (CHEMBL650032)
Kd
38±n/a nM
Citation
 Nikolovska-Coleska, Z; Xu, L; Hu, Z; Tomita, Y; Li, P; Roller, PP; Wang, R; Fang, X; Guo, R; Zhang, M; Lippman, ME; Yang, D; Wang, S Discovery of embelin as a cell-permeable, small-molecular weight inhibitor of XIAP through structure-based computational screening of a traditional herbal medicine three-dimensional structure database. J Med Chem 47:2430-40 (2004) [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:
BDBM50145772
Synonyms:
ARPFAQK-FAM | CHEMBL384327
Type:
Small organic molecule
Emp. Form.:
C63H75N13O17
Mol. Mass.:
1286.3465
SMILES:
C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C(C)CCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:20.21,1.1,35.37,wD:24.24,6.5,40.41,(31.3,11.3,;31.12,12.52,;32.08,13.28,;29.68,13.08,;29.5,14.3,;28.48,12.12,;27.04,12.69,;26.82,14.21,;28.03,15.17,;27.8,16.69,;29.01,17.65,;28.79,19.17,;27.64,19.63,;29.75,19.94,;25.83,11.73,;24.69,12.18,;26.06,10.21,;27.42,9.48,;27.16,7.97,;25.63,7.76,;24.97,9.13,;23.46,9.4,;22.66,8.46,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;21.37,15.2,;22.36,16.37,;23.88,16.1,;24.4,14.65,;23.4,13.47,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.33,7.88,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.89,8.39,;13.36,9.84,;14.36,11.02,;13.83,12.47,;12.62,12.69,;14.63,13.41,;12.89,7.22,;13.31,6.06,;11.37,7.49,;10.38,6.31,;8.86,6.57,;8.44,7.73,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.85,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.39,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.67,6.16,;3.73,5.55,;2.67,7.7,;4,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.91,4.86,;10.12,3.92,;12.12,4.65,)|
Structure:
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