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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

NameSCHEMBL460059
Molecular formulaC25H28N4O4
IUPAC name1-[[4-[5-[2-(4-pyridin-3-yloxan-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
Molecular weight448.523
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP0.3
SynonymsCHEMBL3676134
BDBM130398
US8822510, 108
Inchi KeyAAYNBQNCKLYKNA-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H28N4O4/c30-24(31)20-16-29(17-20)15-18-3-5-19(6-4-18)23-27-22(33-28-23)7-8-25(9-12-32-13-10-25)21-2-1-11-26-14-21/h1-6,11,14,20H,7-10,12-13,15-17H2,(H,30,31)
PubChem CID66692601
ChEMBLCHEMBL3676134
IUPHARN/A
BindingDB130398
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50861.3 nM, NoneBindingDB,ChEMBL

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