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Ligand

NameCHEMBL3736089
Molecular formulaC40H55N7O11S
IUPAC name(5S)-6-[[(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]-5-(oxaloamino)-6-oxohexanoic acid
Molecular weight841.978
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP2.3
SynonymsN/A
Inchi KeyOIOBHNMERCGTHT-QKUYTOGTSA-N
Inchi IDInChI=1S/C40H55N7O11S/c1-24(2)20-29(36(53)44-27(34(41)51)18-19-59-4)43-32(48)23-42-37(54)31(22-26-14-9-6-10-15-26)47(3)39(56)30(21-25-12-7-5-8-13-25)46-35(52)28(16-11-17-33(49)50)45-38(55)40(57)58/h5-10,12-15,24,27-31H,11,16-23H2,1-4H3,(H2,41,51)(H,42,54)(H,43,48)(H,44,53)(H,45,55)(H,46,52)(H,49,50)(H,57,58)/t27-,28-,29-,30-,31-/m0/s1
PubChem CID127034940
ChEMBLCHEMBL3736089
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
528503Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
528506Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
528504Substance-K receptorP21452TACR2Homo sapiens (Human)398
528505Substance-P receptorP25103TACR1Homo sapiens (Human)407

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