Drug General Information
Drug ID
D0Q0UQ
Former ID
DNC012730
Drug Name
H-D-Tca-c[Cys-Tyr-D-Trp-Arg-Thr-Pen]-Thr-NH2
Indication Discovery agent Investigative [525699]
Structure
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2D MOL

3D MOL

Formula
C47H63N13O11S3
Canonical SMILES
CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC<br />N=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C5=CSC<br />=CN5)(C)C)C(=O)NC(C(C)O)C(=O)N)O
InChI
1S/C47H63N13O11S3/c1-23(61)35(38(48)64)58-45(71)37-47(3,4)74-73-22-34(57-42(68)33-21-72-17-16-51-33)43(69)55-31(18-25-11-13-27(63)14-12-25)40(66)56-32(19-26-20-53-29-9-6-5-8-28(26)29)41(67)54-30(10-7-15-52-46(49)50)39(65)59-36(24(2)62)44(70)60-37/h5-6,8-9,11-14,16-17,20-21,23-24,30-32,34-37,51,53,61-63H,7,10,15,18-19,22H2,1-4H3,(H2,48,64)(H,54,67)(H,55,69)(H,56,66)(H,57,68)(H,58,71)(H,59,65)(H,60,70)(H4,49,50,52)/t23-,24-,30+,31+,32+,34+,35+,36-,37+/m1/s1
InChIKey
VLURVJSCXULELD-HVLWERHHSA-N
PubChem Compound ID
Target and Pathway
Target(s) Delta-type opioid receptor Target Info Inhibitor [525699]
Mu-type opioid receptor Target Info Inhibitor [525699]
KEGG Pathway cGMP-PKG signaling pathway
Sphingolipid signaling pathway
Neuroactive ligand-receptor interactionhsa04080: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
Opioid proenkephalin pathway
Opioid proopiomelanocortin pathwayP00026:Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Pathway Interaction Database IL4-mediated signaling events
Reactome Peptide ligand-binding receptors
G alpha (i) signalling eventsR-HSA-375276:Peptide ligand-binding receptors
G alpha (i) signalling events
WikiPathways GPCRs, Class A Rhodopsin-like
Peptide GPCRs
GPCR ligand binding
GPCR downstream signalingWP69:TCR Signaling Pathway
Opioid Signalling
GPCR downstream signaling
References
Ref 525699J Med Chem. 2000 Feb 24;43(4):569-80.Opiate aromatic pharmacophore structure-activity relationships in CTAP analogues determined by topographical bias, two-dimensional NMR, and biological activity assays.
Ref 525699J Med Chem. 2000 Feb 24;43(4):569-80.Opiate aromatic pharmacophore structure-activity relationships in CTAP analogues determined by topographical bias, two-dimensional NMR, and biological activity assays.

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