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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

NameCHEMBL211407
Molecular formulaC21H21ClN2O4
IUPAC name3-[4-[2-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,3-oxazol-4-yl]-3-methylphenyl]propanoic acid
Molecular weight400.859
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.4
SynonymsBDBM50186407
3-(4-(2-(5-chloro-6-isopropoxypyridin-3-yl)oxazol-4-yl)-3-methylphenyl)propanoic acid
Inchi KeyAILNOENJMWSXGK-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H21ClN2O4/c1-12(2)28-21-17(22)9-15(10-23-21)20-24-18(11-27-20)16-6-4-14(8-13(16)3)5-7-19(25)26/h4,6,8-12H,5,7H2,1-3H3,(H,25,26)
PubChem CID44412866
ChEMBLCHEMBL211407
IUPHARN/A
BindingDB50186407
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC501000.0 nMPMID16682185BindingDB,ChEMBL

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