Drug General Information
Drug ID
D0E7NV
Former ID
DNC004508
Drug Name
AVPIAQKSEK-FAM
Indication Discovery agent Investigative [527061]
Structure
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2D MOL

3D MOL

Formula
C72H96N14O23
Canonical SMILES
CCC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)N<br />C(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)C1=C(C=CC=C1C(=<br />O)ON2C(=O)CCC2=O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O<br />)O)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)C(C)N
InChI
1S/C72H96N14O23/c1-7-36(4)60(84-67(101)50-18-13-31-85(50)70(104)59(35(2)3)83-61(95)37(5)74)69(103)77-38(6)62(96)78-46(23-25-53(75)90)64(98)79-45(16-8-10-29-73)63(97)82-49(34-87)66(100)80-47(24-28-56(93)94)65(99)81-48(71(105)106)17-9-11-30-76-68(102)58-43(14-12-15-44(58)72(107)109-86-54(91)26-27-55(86)92)57-41-21-19-39(88)32-51(41)108-52-33-40(89)20-22-42(52)57/h12,14-15,19-22,32-33,35-38,45-50,59-60,87-88H,7-11,13,16-18,23-31,34,73-74H2,1-6H3,(H2,75,90)(H,76,102)(H,77,103)(H,78,96)(H,79,98)(H,80,100)(H,81,99)(H,82,97)(H,83,95)(H,84,101)(H,93,94)(H,105,106)/t36-,37-,38-,45-,46-,47-,48-,49-,50-,59-,60-/m0/s1
InChIKey
UIHIJARXXMWKOD-UVBGQCGDSA-N
PubChem Compound ID
Target and Pathway
Target(s) mRNA of Inhibitor of apoptosis protein Target Info Inhibitor [527061]
KEGG Pathway NF-kappa B signaling pathway
Ubiquitin mediated proteolysis
Apoptosis
Focal adhesion
Toxoplasmosis
HTLV-I infection
Pathways in cancer
Small cell lung cancer
PANTHER Pathway Apoptosis signaling pathway
Pathway Interaction Database p75(NTR)-mediated signaling
BMP receptor signaling
Caspase Cascade in Apoptosis
TGF-beta receptor signaling
Reactome SMAC binds to IAPs
SMAC-mediated dissociation of IAP:caspase complexes
Deactivation of the beta-catenin transactivating complex
RIPK1-mediated regulated necrosis
Regulation of TNFR1 signaling
TNFR1-induced NFkappaB signaling pathway
Regulation of necroptotic cell death
WikiPathways Copper homeostasis
Focal Adhesion
Apoptosis
Intrinsic Pathway for Apoptosis
Apoptosis Modulation and Signaling
NOD pathway
References
Ref 527061J Med Chem. 2004 May 6;47(10):2430-40.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.
Ref 527061J Med Chem. 2004 May 6;47(10):2430-40.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.

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