Drug Information

Drug General Information
Drug ID
D0L0RP
Former ID
DNC007627
Drug Name
[Lys8(Alexa 488) ]PVA
Indication Discovery agent Investigative [529036]
Structure
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2D MOL

3D MOL
Formula
C94H122Cl3N17O23S3
Canonical SMILES
CC1CC(N=C2C1CC3=C(C4=CC5=C(C(=C4OC3C2S(=O)(=O)O)S(=O)(=<br />O)O)NC(CC5C)(C)C)C6=C(C(=C(C(=C6Cl)SCC(=O)NCCCCCC(=O)N(<br />C(CCCCN)C(=O)N)C(=O)C7CCN(C7)C(=O)C(CCCNC(=N)N)NC(=O)C(<br />CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C<br />C9=CC=C(C=C9)O)N(C)C(=O)CCC1=CC=C(C=C1)O)Cl)Cl)C(=O)O)(<br />C)C
InChI
1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
InChIKey
SVLGRIWNJNOFJU-CRAMPYNJSA-N
PubChem Compound ID
44428107
Target and Pathway
Target(s) Vasopressin V1b receptor Target Info Inhibitor [529036]
Oxytocin receptor Target Info Inhibitor [529036]
Vasopressin V1a 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 pathwayhsa04020:Calcium signaling pathway
Vascular smooth muscle contraction
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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