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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

NameCHEMBL3359519
Molecular formulaC24H24F3NO4
IUPAC name2-[6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
Molecular weight447.454
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.8
Synonyms2-(7-(4-Isopropoxy-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
BDBM50041980
SCHEMBL2017679
BCGUKCVQRODEEB-UHFFFAOYSA-N
Inchi KeyBCGUKCVQRODEEB-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H24F3NO4/c1-14(2)32-22-6-3-15(9-19(22)24(25,26)27)13-31-18-4-5-20-17(10-18)11-21-16(12-23(29)30)7-8-28(20)21/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,29,30)
PubChem CID58329611
ChEMBLCHEMBL3359519
IUPHARN/A
BindingDB50041980
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.067 nMPMID25516794BindingDB
EC500.067 nMPMID25516794ChEMBL
EC500.15 nMPMID25516794BindingDB
EC500.15 nMPMID25516794ChEMBL
EC500.64 nMPMID25516794BindingDB
EC500.64 nMPMID25516794ChEMBL
EC508.6 nMPMID25516794BindingDB,ChEMBL
EC5040.0 nMPMID25516794BindingDB,ChEMBL
Emax104.0 %PMID25516794ChEMBL
Emax107.0 %PMID25516794ChEMBL
Emax108.0 %PMID25516794ChEMBL
Emax112.0 %PMID25516794ChEMBL
Emax116.0 %PMID25516794ChEMBL

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