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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

NameCHEMBL3911032
Molecular formulaC28H36N6
IUPAC nameN'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Molecular weight456.638
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.5
SynonymsUS9314468, Table 8, Compound 5
BDBM221867
SCHEMBL15081990
Inchi KeyANWJCECNNDZVCW-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H36N6/c29-14-3-4-18-33(26-12-5-8-21-9-6-16-32-27(21)26)20-24-28-23(13-17-31-24)22-10-1-2-11-25(22)34(28)19-7-15-30/h1-2,6,9-11,13,16-17,26H,3-5,7-8,12,14-15,18-20,29-30H2
PubChem CID72535437
ChEMBLCHEMBL3911032
IUPHARN/A
BindingDB221867
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC507.3 nM, NoneBindingDB,ChEMBL

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