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Ligand

NameMLS002320129
Molecular formulaC35H39FN2O5
IUPAC nameN-benzyl-2-[(2S,6S,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
Molecular weight586.704
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP4.7
Synonyms2-[(2S,6S,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)acetamide
N-benzyl-2-[(2S,6S,8E,12S)-12-(4-fluorobenzyl)-5,13-diketo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
HMS2215C22
N-benzyl-2-[(2S,6S,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CHEMBL1733880
[ Show all ]
Inchi KeyXLVFAOACBLRJTI-WEANYMQWSA-N
Inchi IDInChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32+/m0/s1
PubChem CID44201662
ChEMBLCHEMBL1733880
IUPHARN/A
BindingDB94074
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
395222C-X-C chemokine receptor type 5P32302CXCR5Homo sapiens (Human)372

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