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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

NameMLS000056039
Molecular formulaC18H21NO3S
IUPAC name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight331.43
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP3.6
Synonyms4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester
MCULE-2929927664
ZINC3443600
AKOS033729606
MolPort-004-082-048
[ Show all ]
Inchi KeyAFOVQNNGIWWVTI-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3
PubChem CID2563677
ChEMBLN/A
IUPHARN/A
BindingDB37002
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50<95100.0 nMN/ABindingDB
EC5017530.0 nMN/ABindingDB
EC5018550.0 nMN/ABindingDB

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