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GPCR

NameSphingosine 1-phosphate receptor 1
SpeciesHomo sapiens (Human)
GeneS1PR1
SynonymS1P1
EDG1 (Edg1)
S1P receptor 1
S1P receptor Edg-1
Sphingosine 1-phosphate receptor Edg-1
[ Show all ]
DiseaseRheumatoid arthritis
Psoriasis
Primary progressive multiple sclerosis
Multiple scierosis
Macular degeneration
[ 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

NameSphingosine 1-phosphate
Molecular formulaC18H38NO5P
IUPAC name[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
Molecular weight379.478
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP1.9
Synonymssphingosine-1-phosphate
26993-30-6
D-erythro-Sphingosine-1-phosphate
C18-Sphingosine 1-phosphate
Sphing-4-enine 1-phosphate
[ Show all ]
Inchi KeyDUYSYHSSBDVJSM-KRWOKUGFSA-N
Inchi IDInChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
PubChem CID5283560
ChEMBLCHEMBL225155
IUPHAR911
BindingDB50158348
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activity<90.0 %PMID26924461ChEMBL
Activity60.0 %PMID26924461ChEMBL
Activity100.0 %PMID26924461ChEMBL
EC500.027 nMPMID20188554BindingDB,ChEMBL
EC500.062 nMPMID25516790ChEMBL
EC500.062 nMPMID25516790BindingDB
EC500.1 nMPMID20446681BindingDB
EC500.1 nMPMID20446681ChEMBL
EC500.4 - 1.0 nMPMID11705398, PMID17114004, PMID9765227, PMID11967257, PMID14732717IUPHAR
EC500.55 nMPMID17070046BindingDB,ChEMBL
EC500.9 nMPMID14505636BindingDB,ChEMBL
EC502.8 nMPMID26687487BindingDB,ChEMBL
EC504.25 nMPMID24900589ChEMBL
EC504.5 nMPMID15982878, PMID14505636BindingDB,ChEMBL
EC505.6 nMPMID20304639, PMID23245510BindingDB,ChEMBL
EC507.9 nMPMID19081720BindingDB,ChEMBL
EC5018.0 nMPMID22104144BindingDB,ChEMBL
EC5020.0 nMPMID15341948BindingDB,ChEMBL
EC5025.0 nMPMID20446681BindingDB
EC5025.3 nMPMID20446681ChEMBL
Efficacy91.0 %PMID22104144ChEMBL
Emax1.0 -PMID15982878ChEMBL
IC500.16 nMPMID15149705BindingDB
IC500.16 nMPMID15149705ChEMBL
IC500.47 nMPMID19081720BindingDB,ChEMBL
IC500.67 nMPMID15615513BindingDB,ChEMBL
IC500.78 nMPMID20304639ChEMBL
Kd0.39 - 13.2 nMPMID10446161, PMID17170199IUPHAR

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