Drug General Information
Drug ID
D0K5NV
Former ID
DNC007628
Drug Name
[Lys8(Alexa 546) ]PVA
Indication Discovery agent Investigative [529036]
Structure
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2D MOL

3D MOL

Formula
C75H88N16O22S2
Canonical SMILES
CN(C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=<br />O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N3CCC(C3)C(<br />=O)N(C(CCCCN)C(=O)N)C(=O)C4=CC(=C(C=C4)C5=C6C=CC(=N)C(=<br />C6OC7=C5C=CC(=C7S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O)C(=O)CCC<br />8=CC=C(C=C8)O
InChI
1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/t43-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKey
JTPJNKPWLHDAAT-RHFIIQKYSA-N
PubChem Compound ID
Target and Pathway
Target(s) Vasopressin V1a receptor Target Info Inhibitor [529036]
Oxytocin receptor Target Info Inhibitor [529036]
KEGG Pathway Calcium signaling pathway
Neuroactive ligand-receptor interaction
Vascular smooth muscle contractionhsa04020:Calcium signaling pathway
cAMP signaling pathway
Oxytocin signaling pathway
NetPath Pathway TGF_beta_Receptor Signaling Pathway
PANTHER Pathway Oxytocin receptor mediated signaling pathway
Reactome Vasopressin-like receptors
G alpha (q) signalling eventsR-HSA-388479:Vasopressin-like receptors
G alpha (q) signalling events
WikiPathways GPCRs, Class A Rhodopsin-like
Gastrin-CREB signalling pathway via PKC and MAPK
Peptide GPCRs
GPCR ligand binding
GPCR downstream signalingWP455:GPCRs, Class A Rhodopsin-like
Myometrial Relaxation and Contraction Pathways
Oxytocin signaling
GPCR downstream signaling
References
Ref 529036J Med Chem. 2007 Oct 4;50(20):4976-85. Epub 2007 Sep 12.Toward efficient drug screening by homogeneous assays based on the development of new fluorescent vasopressin and oxytocin receptor ligands.
Ref 529036J Med Chem. 2007 Oct 4;50(20):4976-85. Epub 2007 Sep 12.Toward efficient drug screening by homogeneous assays based on the development of new fluorescent vasopressin and oxytocin receptor ligands.

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