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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

NameCHEMBL460483
Molecular formulaC20H30N2S
IUPAC namebenzyl N,N'-dicyclohexylcarbamimidothioate
Molecular weight330.534
Hydrogen bond acceptor2
Hydrogen bond donor1
XlogP5.7
Synonymsbenzyl N,N'-dicyclohexylcarbamimidothioate
AC1L4AAL
2-Benzyl-1,3-dicyclohexyl-isothiourea
BDBM50247098
Inchi KeyAKWYUXGJLWSOTO-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H30N2S/c1-4-10-17(11-5-1)16-23-20(21-18-12-6-2-7-13-18)22-19-14-8-3-9-15-19/h1,4-5,10-11,18-19H,2-3,6-9,12-16H2,(H,21,22)
PubChem CID203317
ChEMBLCHEMBL460483
IUPHARN/A
BindingDB50247098
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMPMID19053768BindingDB,ChEMBL

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