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Ligand

NameCHEMBL2031696
Molecular formulaC39H42FN7O2
IUPAC nameN-[(2S)-5-(diaminomethylideneamino)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
Molecular weight659.81
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP4.7
Synonyms4-[[(4-fluorophenyl)methyl-(3-pyridylmethyl)amino]methyl]-N-[(1S)-4-guanidino-1-[[(1R)-1-(1-naphthyl)ethyl]carbamoyl]butyl]benzamide
Inchi KeyAEPMTVIAOAXCNH-YHZWMNSLSA-N
Inchi IDInChI=1S/C39H42FN7O2/c1-27(34-11-4-9-31-8-2-3-10-35(31)34)45-38(49)36(12-6-22-44-39(41)42)46-37(48)32-17-13-28(14-18-32)24-47(26-30-7-5-21-43-23-30)25-29-15-19-33(40)20-16-29/h2-5,7-11,13-21,23,27,36H,6,12,22,24-26H2,1H3,(H,45,49)(H,46,48)(H4,41,42,44)/t27-,36+/m1/s1
PubChem CID70681636
ChEMBLCHEMBL2031696
IUPHARN/A
BindingDBN/A
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
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GLASS IDNameUniProtGeneSpeciesLength
3717C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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