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Ligand

NameCHEMBL339450
Molecular formulaC42H54N8O6
IUPAC name(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
Molecular weight766.944
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP3.9
Synonyms6,15-Dibenzyl-3-sec-butyl-18-(1H-imidazol-4-ylmethyl)-16-methyl-1,4,7,13,16,19-hexaaza-tricyclo[19.4.0.0*9,13*]pentacosane-2,5,8,14,17,20-hexaone
BDBM50001332
Inchi KeyBIHVYLXXSXHZID-ALQBPHJJSA-N
Inchi IDInChI=1S/C42H54N8O6/c1-4-27(2)36-42(56)50-20-12-11-18-33(50)39(53)46-32(24-30-25-43-26-44-30)40(54)48(3)35(23-29-16-9-6-10-17-29)41(55)49-21-13-19-34(49)38(52)45-31(37(51)47-36)22-28-14-7-5-8-15-28/h5-10,14-17,25-27,31-36H,4,11-13,18-24H2,1-3H3,(H,43,44)(H,45,52)(H,46,53)(H,47,51)/t27-,31+,32-,33+,34-,35+,36-/m0/s1
PubChem CID10395390
ChEMBLCHEMBL339450
IUPHARN/A
BindingDB50001332
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
24468Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
24466Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
24467Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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