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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

NameCHEMBL2031820
Molecular formulaC40H44FN7O2
IUPAC nameN-[(2S)-5-(diaminomethylideneamino)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[2-(4-fluorophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
Molecular weight673.837
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP5.2
SynonymsN/A
Inchi KeyCCIXUQAEAWQXGP-XOAACPPSSA-N
Inchi IDInChI=1S/C40H44FN7O2/c1-28(35-12-6-9-31-8-2-3-11-36(31)35)46-39(50)37(13-7-24-45-40(42)43)47-38(49)32-18-14-30(15-19-32)26-48(27-34-10-4-5-23-44-34)25-22-29-16-20-33(41)21-17-29/h2-6,8-12,14-21,23,28,37H,7,13,22,24-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37+/m1/s1
PubChem CID70681639
ChEMBLCHEMBL2031820
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
Inhibition15.0 %PMID22579418ChEMBL

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