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Ligand

NameCHEMBL213366
Molecular formulaC47H69N7O3
IUPAC name4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-hydroxybutan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-2-(ethylamino)propyl]phenol
Molecular weight780.115
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP5.3
SynonymsBDBM50188148
(4S,7S,10S,13S,16S,17R)-16-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl}-10,13-dibenzyl-4,7-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaazaoctadecan-17-ol
Inchi KeyAAWZZJKNYPHEQF-QOWZYKSGSA-N
Inchi IDInChI=1S/C47H69N7O3/c1-3-49-40(27-38-16-20-45(56)21-17-38)30-50-42(28-39-18-22-46(57)23-19-39)32-51-41(25-36-11-6-4-7-12-36)31-52-43(26-37-13-8-5-9-14-37)33-53-47(35(2)55)34-54-24-10-15-44(54)29-48/h4-9,11-14,16-23,35,40-44,47,49-53,55-57H,3,10,15,24-34,48H2,1-2H3/t35-,40+,41+,42+,43+,44+,47+/m1/s1
PubChem CID44415313
ChEMBLCHEMBL213366
IUPHARN/A
BindingDB50188148
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
589Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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