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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

NameCHEMBL3972873
Molecular formulaC27H32N6O
IUPAC name2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
Molecular weight456.594
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.2
SynonymsUS9314468, Table 7, Compound 112
US9314468, Table 9, Compound 14
BDBM221825
SCHEMBL13510512
Inchi KeyABDLOXDCMBBRCJ-DEOSSOPVSA-N
Inchi IDInChI=1S/C27H32N6O/c28-13-3-4-16-32(24-11-5-7-19-8-6-14-31-26(19)24)17-22-27-21(12-15-30-22)20-9-1-2-10-23(20)33(27)18-25(29)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H2,29,34)/t24-/m0/s1
PubChem CID59176416
ChEMBLCHEMBL3972873
IUPHARN/A
BindingDB221825
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5017.0 nM, NoneBindingDB,ChEMBL
IC5018.0 nM, NoneBindingDB,ChEMBL

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