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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

NameCHEMBL2179462
Molecular formulaC138H138F108N18P18
IUPAC name1-[[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;octadecahexafluorophosphate
Molecular weight4658.1
Hydrogen bond acceptor126
Hydrogen bond donor0
XlogPNone
SynonymsN/A
Inchi KeyHKKBKEZSOOICKU-UHFFFAOYSA-N
Inchi IDInChI=1S/C138H138N18.18F6P/c1-7-139-49-13-121(14-50-139)127-25-61-145(62-26-127)97-109-85-110(98-146-63-27-128(28-64-146)122-15-51-140(8-2)52-16-122)89-115(88-109)103-151-73-37-133(38-74-151)136-43-79-154(80-44-136)106-118-94-119(107-155-81-45-137(46-82-155)134-39-75-152(76-40-134)104-116-90-111(99-147-65-29-129(30-66-147)123-17-53-141(9-3)54-18-123)86-112(91-116)100-148-67-31-130(32-68-148)124-19-55-142(10-4)56-20-124)96-120(95-118)108-156-83-47-138(48-84-156)135-41-77-153(78-42-135)105-117-92-113(101-149-69-33-131(34-70-149)125-21-57-143(11-5)58-22-125)87-114(93-117)102-150-71-35-132(36-72-150)126-23-59-144(12-6)60-24-126;18*1-7(2,3,4,5)6/h13-96H,7-12,97-108H2,1-6H3;;;;;;;;;;;;;;;;;;/q+18;18*-1
PubChem CID46871630
ChEMBLCHEMBL2179462
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
IC501.21 ug.mL-1PMID23157587ChEMBL
IC501.37 ug.mL-1PMID23157587ChEMBL
IC501.44 ug.mL-1PMID23157587ChEMBL
IC501.76 ug.mL-1PMID23157587ChEMBL
IC502.16 ug.mL-1PMID23157587ChEMBL

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