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Ligand

NameCHEMBL268779
Molecular formulaC50H76N14O12S2
IUPAC name(4S)-5-[[(2S)-4-amino-1-[[(2R)-1-[(2R)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
Molecular weight1129.36
Hydrogen bond acceptor15
Hydrogen bond donor15
XlogP-1.4
SynonymsBDBM50407448
Inchi KeyFEYJPDZSGSDJNY-SGYQGMJISA-N
Inchi IDInChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32-,33+,34-,35-,36+,41-/m0/s1
PubChem CID44324596
ChEMBLCHEMBL268779
IUPHARN/A
BindingDB50407448
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
76758Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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