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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

NameCHEMBL3581285
Molecular formulaC30H47N11O6
IUPAC name2-[3-[(3S,6S,9S,12R,15S)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-3,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine
Molecular weight657.777
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP-1.9
SynonymsBDBM50092259
Inchi KeyBTIQMJBJPSGGIA-CZIXKKEKSA-N
Inchi IDInChI=1S/C30H47N11O6/c1-17-27(46)41-15-5-8-23(41)26(45)39-21(16-18-9-11-19(42)12-10-18)24(43)38-20(6-3-13-35-29(31)32)28(47)40(2)22(25(44)37-17)7-4-14-36-30(33)34/h9-12,17,20-23,42H,3-8,13-16H2,1-2H3,(H,37,44)(H,38,43)(H,39,45)(H4,31,32,35)(H4,33,34,36)/t17-,20-,21+,22-,23-/m0/s1
PubChem CID122178732
ChEMBLCHEMBL3581285
IUPHARN/A
BindingDB50092259
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC50<30000.0 nMPMID26042340BindingDB,ChEMBL

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