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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

NameCHEMBL396846
Molecular formulaC35H43NaO4S2
IUPAC namesodium;2-(4-butoxyphenyl)sulfanyl-5-(2-tridec-2-ynylphenyl)benzenesulfonate
Molecular weight614.835
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogPNone
SynonymsN/A
Inchi KeyANSYAZPQSXBQJU-UHFFFAOYSA-M
Inchi IDInChI=1S/C35H44O4S2.Na/c1-3-5-7-8-9-10-11-12-13-14-15-18-29-19-16-17-20-33(29)30-21-26-34(35(28-30)41(36,37)38)40-32-24-22-31(23-25-32)39-27-6-4-2;/h16-17,19-26,28H,3-13,18,27H2,1-2H3,(H,36,37,38);/q;+1/p-1
PubChem CID44437403
ChEMBLCHEMBL396846
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
IC50<8100.0 nMPMID17379528ChEMBL

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