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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

NameBDBM50363983
Molecular formulaC103H142N26O24
IUPAC name2-[4-[2-[[6-[[1,5-bis[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,5-dioxopentan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight2128.43
Hydrogen bond acceptor30
Hydrogen bond donor23
XlogP-8.0
SynonymsN/A
Inchi KeyCZZNOVXIVNEEKN-ZJMCIECFSA-N
Inchi IDInChI=1S/C103H142N26O24/c1-124-81(98(150)120-75(18-10-38-111-102(104)105)96(148)122-77(52-66-23-29-68-14-5-7-16-70(68)48-66)94(146)115-58-88(137)118-79(100(124)152)50-64-25-31-73(130)32-26-64)20-12-36-108-86(135)56-113-84(133)54-72(117-83(132)22-4-3-9-35-110-90(139)60-126-40-42-127(61-91(140)141)44-46-129(63-93(144)145)47-45-128(43-41-126)62-92(142)143)55-85(134)114-57-87(136)109-37-13-21-82-99(151)121-76(19-11-39-112-103(106)107)97(149)123-78(53-67-24-30-69-15-6-8-17-71(69)49-67)95(147)116-59-89(138)119-80(101(153)125(82)2)51-65-27-33-74(131)34-28-65/h5-8,14-17,23-34,48-49,72,75-82,130-131H,3-4,9-13,18-22,35-47,50-63H2,1-2H3,(H,108,135)(H,109,136)(H,110,139)(H,113,133)(H,114,134)(H,115,146)(H,116,147)(H,117,132)(H,118,137)(H,119,138)(H,120,150)(H,121,151)(H,122,148)(H,123,149)(H,140,141)(H,142,143)(H,144,145)(H4,104,105,111)(H4,106,107,112)/t75-,76-,77-,78-,79+,80+,81+,82+/m0/s1
PubChem CID91930563
ChEMBLCHEMBL1949890
IUPHARN/A
BindingDB50363983
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
IC5017.0 nMPMID21905730BindingDB,ChEMBL

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