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Ligand

NameCHEMBL2031818
Molecular formulaC39H40FN7O3
IUPAC nameN-[(2S)-5-(diaminomethylideneamino)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorobenzoyl)-(pyridin-4-ylmethyl)amino]methyl]benzamide
Molecular weight673.793
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP4.4
Synonyms4-[[(4-fluorobenzoyl)-(4-pyridylmethyl)amino]methyl]-N-[(1S)-4-guanidino-1-[[(1R)-1-(1-naphthyl)ethyl]carbamoyl]butyl]benzamide
Inchi KeyCEDKXHIJEAOTCW-IJAHGLKVSA-N
Inchi IDInChI=1S/C39H40FN7O3/c1-26(33-9-4-7-29-6-2-3-8-34(29)33)45-37(49)35(10-5-21-44-39(41)42)46-36(48)30-13-11-27(12-14-30)24-47(25-28-19-22-43-23-20-28)38(50)31-15-17-32(40)18-16-31/h2-4,6-9,11-20,22-23,26,35H,5,10,21,24-25H2,1H3,(H,45,49)(H,46,48)(H4,41,42,44)/t26-,35+/m1/s1
PubChem CID70683766
ChEMBLCHEMBL2031818
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
39801C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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