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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

NameCHEMBL3908980
Molecular formulaC23H28N4O2
IUPAC name[2-amino-6-[4-(3-methyl-4-propan-2-yloxyphenyl)triazol-1-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
Molecular weight392.503
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.1
SynonymsUS9315492, 31
US9315492, 32
BDBM221929
SCHEMBL16593744
Inchi KeyDBUZIKAUDIZNHO-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H28N4O2/c1-15(2)29-22-7-5-18(10-16(22)3)21-13-27(26-25-21)20-6-4-19-12-23(24,14-28)9-8-17(19)11-20/h4-7,10-11,13,15,28H,8-9,12,14,24H2,1-3H3
PubChem CID117974113
ChEMBLCHEMBL3908980
IUPHARN/A
BindingDB221929
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC505.0 nM, NoneBindingDB,ChEMBL
IC50125.0 nM, NoneBindingDB,ChEMBL

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