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Ligand

NameCHEMBL1956255
Molecular formulaC36H47N11O5
IUPAC name2-[3-[(2S,5S,8S,14R)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Molecular weight713.844
Hydrogen bond acceptor7
Hydrogen bond donor9
XlogP0.4
SynonymsBDBM50365984
Cyclo[-Arg-Arg-Nal-Gly-(D-Phe)-]
1-[3-[(2S,5S,8S,14R)-14-benzyl-5-(3-guanidinopropyl)-8-(2-naphthylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Inchi KeyAJLYIQIZHSFNCU-XFTNXAEASA-N
Inchi IDInChI=1S/C36H47N11O5/c37-35(38)41-16-6-12-26-32(50)45-27(13-7-17-42-36(39)40)33(51)47-28(20-23-14-15-24-10-4-5-11-25(24)18-23)31(49)43-21-30(48)44-29(34(52)46-26)19-22-8-2-1-3-9-22/h1-5,8-11,14-15,18,26-29H,6-7,12-13,16-17,19-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
PubChem CID11686297
ChEMBLCHEMBL1956255
IUPHARN/A
BindingDB50365984
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
7028C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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