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Ligand

NameCHEMBL2180085
Molecular formulaC37H46F3N9O8
IUPAC name2-[3-[(2S,5S,11R,14S)-14-(3-aminopropyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;2,2,2-trifluoroacetic acid
Molecular weight801.825
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogPNone
SynonymsN/A
Inchi KeyAHIBDGUAPIVODQ-UVHONZKJSA-N
Inchi IDInChI=1S/C35H45N9O6.C2HF3O2/c36-15-3-7-26-32(48)42-27(8-4-16-39-35(37)38)33(49)44-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(47)40-20-30(46)41-29(34(50)43-26)18-21-10-13-25(45)14-11-21;3-2(4,5)1(6)7/h1-2,5-6,9-14,17,26-29,45H,3-4,7-8,15-16,18-20,36H2,(H,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)(H4,37,38,39);(H,6,7)/t26-,27-,28-,29+;/m0./s1
PubChem CID71453808
ChEMBLCHEMBL2180085
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
5566C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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