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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

NameCHEMBL3946745
Molecular formulaC27H31N5
IUPAC name(8S)-N-(piperidin-3-ylmethyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
Molecular weight425.58
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP3.7
SynonymsSCHEMBL13512573
US9314468, Table 7, Compound 111
BDBM221824
Inchi KeyANUKPGQDPSEJQB-BIAFCPFJSA-N
Inchi IDInChI=1S/C27H31N5/c1-2-10-23-21(9-1)22-12-15-29-24(27(22)31-23)18-32(17-19-6-4-13-28-16-19)25-11-3-7-20-8-5-14-30-26(20)25/h1-2,5,8-10,12,14-15,19,25,28,31H,3-4,6-7,11,13,16-18H2/t19?,25-/m0/s1
PubChem CID70924216
ChEMBLCHEMBL3946745
IUPHARN/A
BindingDB221824
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC503597.0 nM, NoneBindingDB,ChEMBL

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