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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

NameCHEMBL3771073
Molecular formulaC22H24N6O3S
IUPAC name4-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
Molecular weight452.533
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP0.3
Synonyms4-[2-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
BDBM50149571
SCHEMBL2122132
AJQXCRUBFZGHDL-UHFFFAOYSA-N
Inchi KeyAJQXCRUBFZGHDL-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H24N6O3S/c1-14(2)31-19-6-5-15(10-16(19)11-23)21-24-25-22(32-21)28-13-17-12-27(8-3-4-20(29)30)9-7-18(17)26-28/h5-6,10,13-14H,3-4,7-9,12H2,1-2H3,(H,29,30)
PubChem CID49848561
ChEMBLCHEMBL3771073
IUPHARN/A
BindingDB50149571
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC506.3 nMPMID26751273BindingDB
EC506.31 nMPMID26751273ChEMBL

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