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GPCR

NameC-X-C chemokine receptor type 4
SpeciesHomo sapiens (Human)
GeneCXCR4
SynonymLESTR
LESTR {ECO:0000303|PubMed:8276799}
Stromal cell-derived factor 1 receptor
LCR1
LAP-3
[ Show all ]
DiseaseN/A
Length352
Amino acid sequenceMEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
UniProtP61073
Protein Data Bank3oe9, 3oe8, 3oe6, 3odu
GPCR-HGmod modelP61073
3D structure modelThis structure is from PDB ID 3oe9.
BioLiPBL0187218, BL0187262,BL0187263, BL0187259,BL0187260,BL0187261, BL0187197,BL0187198
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2107
IUPHAR71
DrugBankBE0000919

Ligand

NameCHEMBL2031821
Molecular formulaC41H46FN7O2
IUPAC nameN-[(2S)-5-(diaminomethylideneamino)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[2-(4-fluorophenyl)ethyl-(2-pyridin-2-ylethyl)amino]methyl]benzamide
Molecular weight687.864
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP5.7
Synonyms4-[[2-(4-fluorophenyl)ethyl-[2-(2-pyridyl)ethyl]amino]methyl]-N-[(1S)-4-guanidino-1-[[(1R)-1-(1-naphthyl)ethyl]carbamoyl]butyl]benzamide
Inchi KeyBQJYGXHBKYDNDO-SBVPHTNJSA-N
Inchi IDInChI=1S/C41H46FN7O2/c1-29(36-12-6-9-32-8-2-3-11-37(32)36)47-40(51)38(13-7-25-46-41(43)44)48-39(50)33-18-14-31(15-19-33)28-49(27-23-35-10-4-5-24-45-35)26-22-30-16-20-34(42)21-17-30/h2-6,8-12,14-21,24,29,38H,7,13,22-23,25-28H2,1H3,(H,47,51)(H,48,50)(H4,43,44,46)/t29-,38+/m1/s1
PubChem CID70696374
ChEMBLCHEMBL2031821
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition13.0 %PMID22579418ChEMBL

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