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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

NameCHEMBL3581265
Molecular formulaC39H51N11O6
IUPAC name2-[3-[(3S,6S,9S,12R,15R)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine
Molecular weight769.908
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP0.7
SynonymsBDBM50092217
Inchi KeyAVNDVFCGYOONJV-FXSYQQGGSA-N
Inchi IDInChI=1S/C39H51N11O6/c40-38(41)44-17-3-8-28-33(52)46-29(9-4-18-45-39(42)43)34(53)49-31(22-24-11-14-25-6-1-2-7-26(25)20-24)37(56)50-19-5-10-32(50)36(55)48-30(35(54)47-28)21-23-12-15-27(51)16-13-23/h1-2,6-7,11-16,20,28-32,51H,3-5,8-10,17-19,21-22H2,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H4,40,41,44)(H4,42,43,45)/t28-,29-,30+,31-,32+/m0/s1
PubChem CID16102652
ChEMBLCHEMBL3581265
IUPHARN/A
BindingDB50092217
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC50<30000.0 nMPMID26042340BindingDB,ChEMBL

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