Drug Information

Drug General Information
Drug ID
D08FDY
Former ID
DNC008987
Drug Name
YGRKKRRQRRR-KLSSIESDV
Indication Discovery agent Investigative [529713]
Structure
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2D MOL

3D MOL
Formula
C105H188N42O30
Canonical SMILES
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=<br />O)NC(C(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)<br />NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(<br />=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(<br />=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC<br />NC(=N)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)N
InChI
1S/C105H188N42O30/c1-7-55(6)80(98(175)140-69(34-36-77(154)155)92(169)143-72(50-148)95(172)142-71(48-78(156)157)94(171)146-79(54(4)5)99(176)177)147-97(174)74(52-150)145-96(173)73(51-149)144-93(170)70(46-53(2)3)141-90(167)62(22-10-13-39-108)133-85(162)63(24-15-41-124-101(113)114)135-87(164)65(26-17-43-126-103(117)118)136-88(165)66(27-18-44-127-104(119)120)138-91(168)68(33-35-75(110)152)139-89(166)67(28-19-45-128-105(121)122)137-86(163)64(25-16-42-125-102(115)116)134-84(161)61(21-9-12-38-107)132-83(160)60(20-8-11-37-106)131-82(159)59(23-14-40-123-100(111)112)130-76(153)49-129-81(158)58(109)47-56-29-31-57(151)32-30-56/h29-32,53-55,58-74,79-80,148-151H,7-28,33-52,106-109H2,1-6H3,(H2,110,152)(H,129,158)(H,130,153)(H,131,159)(H,132,160)(H,133,162)(H,134,161)(H,135,164)(H,136,165)(H,137,163)(H,138,168)(H,139,166)(H,140,175)(H,141,167)(H,142,172)(H,143,169)(H,144,170)(H,145,173)(H,146,171)(H,147,174)(H,154,155)(H,156,157)(H,176,177)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)/t55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-/m0/s1
InChIKey
XWQVQFBTSBCKLI-FKXNDIMNSA-N
PubChem Compound ID
44568939
Target and Pathway
Target(s) Presynaptic density protein 95 Target Info Inhibitor [529713]
KEGG Pathway Hippo signaling pathway
Glutamatergic synapse
Huntington's disease
Cocaine addiction
PANTHER Pathway Huntington disease
Pathway Interaction Database ErbB4 signaling events
Reactome Trafficking of AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation
CREB phosphorylation through the activation of CaMKII
Ras activation uopn Ca2+ infux through NMDA receptor
RHO GTPases activate CIT
RAF/MAP kinase cascade
WikiPathways Neurotransmitter Receptor Binding And Downstream Transmission In The Postsynaptic Cell
L1CAM interactions
References
Ref 529713J Med Chem. 2008 Oct 23;51(20):6450-9. Epub 2008 Sep 24.Modified peptides as potent inhibitors of the postsynaptic density-95/N-methyl-D-aspartate receptor interaction.
Ref 529713J Med Chem. 2008 Oct 23;51(20):6450-9. Epub 2008 Sep 24.Modified peptides as potent inhibitors of the postsynaptic density-95/N-methyl-D-aspartate receptor interaction.

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