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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

NameCHEMBL2011747
Molecular formulaC26H25F3N4O3S
IUPAC name3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]-1-methylindol-7-yl]propanoic acid
Molecular weight530.566
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP5.4
SynonymsBDBM50419973
Inchi KeyANXCDVJVRQJREN-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H25F3N4O3S/c1-3-4-14-33(24(36)17-5-9-18(10-6-17)26(27,28)29)25-31-30-23(37-25)20-11-7-16(8-12-21(34)35)22-19(20)13-15-32(22)2/h5-7,9-11,13,15H,3-4,8,12,14H2,1-2H3,(H,34,35)
PubChem CID70689434
ChEMBLCHEMBL2011747
IUPHARN/A
BindingDB50419973
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
EC500.398 nMPMID22386243BindingDB
EC500.3981 nMPMID22386243ChEMBL

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