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GPCR

NameSphingosine 1-phosphate receptor 1
SpeciesHomo sapiens (Human)
GeneS1PR1
SynonymSphingosine 1-phosphate receptor Edg-1
S1P1 receptor
S1P1
S1P receptor Edg-1
S1P receptor 1
[ Show all ]
DiseaseImmune disorder
Macular degeneration
Hepatocellular carcinoma; Multiple scierosis
Multiple scierosis
Primary progressive multiple sclerosis
[ Show all ]
Length382
Amino acid sequenceMGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProtP21453
Protein Data Bank3v2w
GPCR-HGmod modelP21453
3D structure modelThis structure is from PDB ID 3v2w.
BioLiPBL0214678
Therapeutic Target DatabaseT13852
ChEMBLCHEMBL4333
IUPHAR275
DrugBankN/A

Ligand

NameCHEMBL1651707
Molecular formulaC25H21NO4
IUPAC name1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
Molecular weight399.446
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP2.4
SynonymsBDBM50335453
SCHEMBL1602215
1-(4-(5-phenoxybenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
Inchi KeyATEZIISWEVJKMP-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28)
PubChem CID16737511
ChEMBLCHEMBL1651707
IUPHARN/A
BindingDB50335453
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50510.0 nMPMID24900286BindingDB,ChEMBL

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