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Ligand

NameCHEMBL219461
Molecular formulaC78H103ClN18O16
IUPAC name(4R)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Molecular weight1584.24
Hydrogen bond acceptor18
Hydrogen bond donor17
XlogP2.4
SynonymsBDBM50102445
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Hor)]-D-Cit-Leu-ILys-Pro-DAla-NH2
Inchi KeyAEMJNCWAOTXHEN-XQNVIUAESA-N
Inchi IDInChI=1S/C78H103ClN18O16/c1-43(2)34-57(69(104)89-56(17-9-10-31-83-44(3)4)76(111)97-33-13-19-64(97)75(110)85-45(5)66(80)101)90-67(102)55(18-12-32-84-77(81)112)88-71(106)59(37-48-23-28-54(29-24-48)87-68(103)62-40-65(100)96-78(113)95-62)93-74(109)63(42-98)94-73(108)61(39-50-14-11-30-82-41-50)92-72(107)60(36-47-21-26-53(79)27-22-47)91-70(105)58(86-46(6)99)38-49-20-25-51-15-7-8-16-52(51)35-49/h7-8,11,14-16,20-30,35,41,43-45,55-64,83,98H,9-10,12-13,17-19,31-34,36-40,42H2,1-6H3,(H2,80,101)(H,85,110)(H,86,99)(H,87,103)(H,88,106)(H,89,104)(H,90,102)(H,91,105)(H,92,107)(H,93,109)(H,94,108)(H3,81,84,112)(H2,95,96,100,113)/t45-,55-,56+,57+,58-,59+,60-,61-,62-,63+,64+/m1/s1
PubChem CID44361796
ChEMBLCHEMBL219461
IUPHARN/A
BindingDB50102445
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
3635Gonadotropin-releasing hormone receptorP30968GNRHRHomo sapiens (Human)328

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