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Ligand

NameCHEMBL2112248
Molecular formulaC39H50N10O6
IUPAC name(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone
Molecular weight754.893
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP1.9
SynonymsCyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-D-His-]
L-366875
J325.349J
L-366,875
BDBM81894
Inchi KeyKHZMWMBLYZHOQJ-KXQLWDMUSA-N
Inchi IDInChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
PubChem CID10372918
ChEMBLCHEMBL2112248
IUPHARN/A
BindingDB81894
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
169607Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
169609Oxytocin receptorP56494OXTRMacaca mulatta (Rhesus macaque)389
169610Oxytocin receptorP30559OXTRHomo sapiens (Human)389
169611Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
169608Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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