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Ligand

NameCHEMBL121571
Molecular formulaC39H54N8O6S
IUPAC name3-[(2R,5S,8R,11S,14R)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight762.971
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP2.3
SynonymsBDBM50407242
Inchi KeyLYIZVKRYLGRVLP-ZIBKNMLNSA-N
Inchi IDInChI=1S/C39H54N8O6S/c1-24(2)19-27-23-43-30(16-18-54-3)37(51)45-31(13-14-34(40)48)38(52)47-33(21-26-22-42-29-12-8-7-11-28(26)29)39(53)46-32(20-25-9-5-4-6-10-25)36(50)41-17-15-35(49)44-27/h4-12,22,24,27,30-33,42-43H,13-21,23H2,1-3H3,(H2,40,48)(H,41,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)/t27-,30+,31-,32-,33+/m1/s1
PubChem CID44347083
ChEMBLCHEMBL121571
IUPHARN/A
BindingDB50407242
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
199387Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
199388Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384

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