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Ligand

NameELEDOISIN
Molecular formulaC54H85N13O15S
IUPAC name(3S)-3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1188.41
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogP-3.6
SynonymsNCGC00167276-01
69-25-0
ELD 950
Eledoisine
Eledone peptide
[ Show all ]
Inchi KeyAYLPVIWBPZMVSH-FCKMLYJASA-N
Inchi IDInChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
PubChem CID10328936
ChEMBLCHEMBL373569
IUPHAR2086
BindingDB50194558
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: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
17564Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
17568Neuromedin-K receptorP30098TACR3Cavia porcellus (Guinea pig)440
17565Substance-K receptorP21452TACR2Homo sapiens (Human)398
17567Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402
17563Substance-P receptorP25103TACR1Homo sapiens (Human)407
17566Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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