Reaction Details Report a problem with these data
Target
E3 ubiquitin-protein ligase XIAP
Ligand
BDBM50145767
Substrate
n/a
Meas. Tech.
ChEMBL_38678 (CHEMBL650032)
Kd
240±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:
BDBM50145767
Synonyms:
AVPIAQKSEK-FAM | CHEMBL404788
Type:
Small organic molecule
Emp. Form.:
C72H96N14O23
Mol. Mass.:
1525.6126
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:4.4,51.51,33.33,19.21,wD:15.16,8.7,57.57,42.42,66.66,28.29,2.2,(35.44,11.61,;35.01,12.77,;33.5,13.04,;32.71,12.09,;32.97,14.48,;33.96,15.67,;35.48,15.4,;35.9,14.24,;36.47,16.57,;36.09,18.05,;37.39,18.86,;38.57,17.88,;38,16.45,;38.8,15.14,;38.22,14.06,;40.34,15.19,;41.15,13.87,;42.69,13.92,;43.28,15,;43.5,12.61,;42.92,11.52,;44.73,12.64,;41.08,16.54,;42.31,16.57,;40.43,17.59,;31.45,14.75,;31.04,15.91,;30.46,13.58,;28.94,13.85,;28.52,15.01,;27.95,12.67,;28.37,11.51,;26.43,12.94,;25.44,11.76,;25.97,10.31,;27.48,10.04,;28.02,8.6,;27.22,7.65,;29.23,8.38,;23.93,12.03,;23.51,13.19,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;21.36,15.2,;22.36,16.38,;21.94,17.53,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.44,7.58,;19.65,7.37,;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,;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,;10.9,4.86,;12.11,4.64,;10.11,3.92,)|
Structure:
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