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Ligand

NameCHEMBL2029608
Molecular formulaC37H48N10O5
IUPAC name2-[3-[(2S,5S,11R,12E,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-12-en-2-yl]propyl]guanidine
Molecular weight712.856
Hydrogen bond acceptor7
Hydrogen bond donor9
XlogP1.2
SynonymsBDBM50383298
Inchi KeyAUERTOWQSJBPPO-SGMIOLMCSA-N
Inchi IDInChI=1S/C37H48N10O5/c38-36(39)42-17-3-7-26-13-14-28(20-23-10-15-29(48)16-11-23)45-32(49)22-44-34(51)31(21-24-9-12-25-5-1-2-6-27(25)19-24)47-35(52)30(46-33(26)50)8-4-18-43-37(40)41/h1-2,5-6,9-16,19,26,28,30-31,48H,3-4,7-8,17-18,20-22H2,(H,44,51)(H,45,49)(H,46,50)(H,47,52)(H4,38,39,42)(H4,40,41,43)/b14-13+/t26-,28-,30-,31-/m0/s1
PubChem CID70694123
ChEMBLCHEMBL2029608
IUPHARN/A
BindingDB50383298
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
14571C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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