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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

NameCHEMBL3605529
Molecular formulaC16H17ClN4O2S
IUPAC name4-chloro-N-[1-(1-ethylimidazo[4,5-b]pyridin-2-yl)ethyl]benzenesulfonamide
Molecular weight364.848
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP2.5
SynonymsSCHEMBL3449569
BDBM50114059
N-(1-(1-Ethyl-1H-imidazo[4,5-b]pyridine-2-yl)ethyl)-4-chlorobenzenesulfonamide
Inchi KeyAGTWTNALRMIKJL-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H17ClN4O2S/c1-3-21-14-5-4-10-18-15(14)19-16(21)11(2)20-24(22,23)13-8-6-12(17)7-9-13/h4-11,20H,3H2,1-2H3
PubChem CID59177064
ChEMBLCHEMBL3605529
IUPHARN/A
BindingDB50114059
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50310.0 nMPMID26291341BindingDB,ChEMBL

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