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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

NameCHEMBL3958178
Molecular formulaC24H27N5
IUPAC name(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
Molecular weight385.515
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP2.3
SynonymsBDBM221799
SCHEMBL13510455
US9314468, Table 7, Compound 86
Inchi KeyANEBBEKYLUMKMR-FQEVSTJZSA-N
Inchi IDInChI=1S/C24H27N5/c25-12-5-15-29-22-10-2-1-8-18(22)19-11-14-26-21(24(19)29)16-28-20-9-3-6-17-7-4-13-27-23(17)20/h1-2,4,7-8,10-11,13-14,20,28H,3,5-6,9,12,15-16,25H2/t20-/m0/s1
PubChem CID59176531
ChEMBLCHEMBL3958178
IUPHARN/A
BindingDB221799
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC508890.0 nM, NoneBindingDB,ChEMBL

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