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GPCR

NameSphingosine 1-phosphate receptor 1
SpeciesHomo sapiens (Human)
GeneS1PR1
SynonymS1P1
EDG1 (Edg1)
S1P receptor 1
S1P receptor Edg-1
Sphingosine 1-phosphate receptor Edg-1
[ Show all ]
DiseaseRheumatoid arthritis
Psoriasis
Primary progressive multiple sclerosis
Multiple scierosis
Macular degeneration
[ 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

NameSCHEMBL2237381
Molecular formulaC21H24ClF3N2O2
IUPAC name3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid
Molecular weight428.88
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP2.9
SynonymsCHEMBL3671051
BDBM127542
US8791100, 40
Inchi KeyAHYQDEDNSLOHBC-FQEVSTJZSA-N
Inchi IDInChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1
PubChem CID53339193
ChEMBLCHEMBL3671051
IUPHARN/A
BindingDB127542
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC500.4 nM, NoneBindingDB,ChEMBL

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