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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

NameCHEMBL3975192
Molecular formulaC31H40N6O
IUPAC nameN'-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Molecular weight512.702
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.8
SynonymsBDBM221868
SCHEMBL15081991
US9314468, Table 8, Compound 6
Inchi KeyCVDHYOXZYVHTOU-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H40N6O/c32-13-3-4-16-36(29-11-5-7-24-8-6-14-34-30(24)29)23-27-31-26(12-15-33-27)25-9-1-2-10-28(25)37(31)18-17-35-19-21-38-22-20-35/h1-2,6,8-10,12,14-15,29H,3-5,7,11,13,16-23,32H2
PubChem CID72535445
ChEMBLCHEMBL3975192
IUPHARN/A
BindingDB221868
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC507.7 nM, NoneBindingDB,ChEMBL

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