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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

NameCHEMBL1092629
Molecular formulaC21H25N5O
IUPAC name4-amino-N-(1H-benzimidazol-2-ylmethyl)-N-(5,6,7,8-tetrahydroquinolin-8-yl)butanamide
Molecular weight363.465
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP1.4
SynonymsBDBM50315301
N-((1H-Benzo[d]imidazol-2-yl)methyl)-4-methyl-N-(5,6,7,8-tetrahydroquinolin-8-yl)butanamide
4-amino-N-(1H-benzimidazol-2-ylmethyl)-N-(5,6,7,8-tetrahydroquinolin-8-yl)butanamide
Inchi KeyCQYBSHWVZIXIKN-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H25N5O/c22-12-4-11-20(27)26(14-19-24-16-8-1-2-9-17(16)25-19)18-10-3-6-15-7-5-13-23-21(15)18/h1-2,5,7-9,13,18H,3-4,6,10-12,14,22H2,(H,24,25)
PubChem CID46204212
ChEMBLCHEMBL1092629
IUPHARN/A
BindingDB50315301
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC503200.0 nMPMID20297846BindingDB,ChEMBL

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