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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

NameCHEMBL2370132
Molecular formulaC90H140N32O19S2
IUPAC name(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-23,26-bis[3-(carbamoylamino)propyl]-9-[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight2038.44
Hydrogen bond acceptor28
Hydrogen bond donor30
XlogP-8.0
SynonymsBDBM50403806
Inchi KeyBVHSOARFKLTTOC-ADZSTZGASA-N
Inchi IDInChI=1S/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(21-10-41-108-89(102)140)73(127)112-62(22-11-42-109-90(103)141)76(130)120-68(80(134)116-64(84(138)139)23-12-40-107-88(100)101)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)20-9-39-106-87(98)99)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(19-8-38-105-86(96)97)110-71(125)57(93)16-7-37-104-85(94)95/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
PubChem CID73346967
ChEMBLCHEMBL2370132
IUPHARN/A
BindingDB50403806
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC5015.0 nMPMID11128640BindingDB,ChEMBL
Ratio<5300.0 -PMID11128640ChEMBL
Ratio20000.0 -PMID11128640ChEMBL

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