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Ligand

NameCHEMBL374421
Molecular formulaC37H49N11O6
IUPAC name2-[3-[(2S,5S,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-4-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Molecular weight743.87
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP0.2
SynonymsD04TED
BDBM50202365
cyclo(-D-Tyr-L-MeArg-L-Arg-L-Nal-Gly-)
Inchi KeyACYXHFQQOQRMGX-XJYHXZFBSA-N
Inchi IDInChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30-/m0/s1
PubChem CID44418887
ChEMBLCHEMBL374421
IUPHARN/A
BindingDB50202365
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
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GLASS IDNameUniProtGeneSpeciesLength
2039C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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