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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

NameCHEMBL1950564
Molecular formulaC26H24FN3O2S
IUPAC name4-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]butanoic acid
Molecular weight461.555
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP2.6
SynonymsBDBM50364423
SCHEMBL1662181
Inchi KeyADQCMQKHRUBGRF-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H24FN3O2S/c27-20-15-17(16-28-14-4-7-23(31)32)8-9-19(20)24-29-21-10-11-22(30-25(21)33-24)26(12-13-26)18-5-2-1-3-6-18/h1-3,5-6,8-11,15,28H,4,7,12-14,16H2,(H,31,32)
PubChem CID44600329
ChEMBLCHEMBL1950564
IUPHARN/A
BindingDB50364423
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50179.0 nMPMID22257889BindingDB,ChEMBL
Efficacy128.0 %PMID22257889ChEMBL

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