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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

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.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition6.0 %PMID22579418ChEMBL

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