Drug Information

Drug General Information
Drug ID
D0KQ8A
Former ID
DNC010167
Drug Name
Tyr-Pro-Trp-D-Val-Bn
Drug Type
Small molecular drug
Indication Discovery agent Investigative [530314]
Structure
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2D MOL

3D MOL
Formula
C37H44N6O5
Canonical SMILES
CC(C)C(C(=O)NCC1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC<br />(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N
InChI
1S/C37H44N6O5/c1-23(2)33(36(47)40-21-25-9-4-3-5-10-25)42-34(45)31(20-26-22-39-30-12-7-6-11-28(26)30)41-35(46)32-13-8-18-43(32)37(48)29(38)19-24-14-16-27(44)17-15-24/h3-7,9-12,14-17,22-23,29,31-33,39,44H,8,13,18-21,38H2,1-2H3,(H,40,47)(H,41,46)(H,42,45)/t29-,31-,32-,33+/m0/s1
InChIKey
FBLJJMPPZKDLDJ-DMBLRCPMSA-N
PubChem Compound ID
44555370
Target and Pathway
Target(s) Mu-type opioid receptor Target Info Inhibitor [530314]
KEGG Pathway Neuroactive ligand-receptor interaction
Estrogen signaling pathway
Morphine addiction
NetPath Pathway TCR Signaling Pathway
PANTHER Pathway Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway
Enkephalin release
Pathway Interaction Database IL4-mediated signaling events
Reactome Peptide ligand-binding receptors
G alpha (i) signalling events
WikiPathways TCR Signaling Pathway
GPCRs, Class A Rhodopsin-like
Peptide GPCRs
Opioid Signalling
GPCR ligand binding
GPCR downstream signaling
References
Ref 530314Bioorg Med Chem Lett. 2009 Sep 15;19(18):5387-91. Epub 2009 Jul 30.Molecular modeling studies to predict the possible binding modes of endomorphin analogs in mu opioid receptor.
Ref 530314Bioorg Med Chem Lett. 2009 Sep 15;19(18):5387-91. Epub 2009 Jul 30.Molecular modeling studies to predict the possible binding modes of endomorphin analogs in mu opioid receptor.

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