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Ligand

NameCHEMBL3736361
Molecular formulaC39H53N7O11S
IUPAC name(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-(oxaloamino)-5-oxopentanoic acid
Molecular weight827.951
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP2.0
SynonymsN/A
Inchi KeyGRMREWPIXQSXKU-RULDIGERSA-N
Inchi IDInChI=1S/C39H53N7O11S/c1-23(2)19-28(35(52)43-26(33(40)50)17-18-58-4)42-31(47)22-41-36(53)30(21-25-13-9-6-10-14-25)46(3)38(55)29(20-24-11-7-5-8-12-24)45-34(51)27(15-16-32(48)49)44-37(54)39(56)57/h5-14,23,26-30H,15-22H2,1-4H3,(H2,40,50)(H,41,53)(H,42,47)(H,43,52)(H,44,54)(H,45,51)(H,48,49)(H,56,57)/t26-,27+,28-,29-,30-/m0/s1
PubChem CID127034928
ChEMBLCHEMBL3736361
IUPHARN/A
BindingDBN/A
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
524546Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
524548Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
524545Substance-K receptorP21452TACR2Homo sapiens (Human)398
524547Substance-P receptorP25103TACR1Homo sapiens (Human)407

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