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Ligand

NameCHEMBL3349619
Molecular formulaC41H54N8O7S
IUPAC name3-[(3S,6S,9S,12S,15S,18S)-3-benzyl-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-12-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanamide
Molecular weight802.992
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP2.9
SynonymsCyclo(L-Gln-L-Trp-L-Phe-L-Pro-L-Leu-L-Met-)
Inchi KeyGSJQRVOGSIPXIA-CVUOCSEZSA-N
Inchi IDInChI=1S/C41H54N8O7S/c1-24(2)20-31-38(53)45-30(17-19-57-3)37(52)44-29(15-16-35(42)50)36(51)46-32(22-26-23-43-28-13-8-7-12-27(26)28)39(54)48-33(21-25-10-5-4-6-11-25)41(56)49-18-9-14-34(49)40(55)47-31/h4-8,10-13,23-24,29-34,43H,9,14-22H2,1-3H3,(H2,42,50)(H,44,52)(H,45,53)(H,46,51)(H,47,55)(H,48,54)/t29-,30-,31-,32-,33-,34-/m0/s1
PubChem CID10417900
ChEMBLCHEMBL3349619
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
445802Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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