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GPCR

NameSphingosine 1-phosphate receptor 3
SpeciesHomo sapiens (Human)
GeneS1PR3
SynonymSphingosine 1-phosphate receptor Edg-3
S1P3 receptor
S1P3
S1P receptor Edg-3
S1P receptor 3
[ Show all ]
DiseaseBreast cancer
Length378
Amino acid sequenceMATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN
UniProtQ99500
Protein Data BankN/A
GPCR-HGmod modelQ99500
3D structure modelThis predicted structure model is from GPCR-EXP Q99500.
BioLiPN/A
Therapeutic Target DatabaseT11241
ChEMBLCHEMBL3892
IUPHAR277
DrugBankN/A

Ligand

NameCHEMBL2336064
Molecular formulaC26H30F4N2O3
IUPAC name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid
Molecular weight494.531
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP3.8
SynonymsSCHEMBL1566832
BDBM50428149
Inchi KeyAQEUVBJFUGACMQ-VTNSRFBWSA-N
Inchi IDInChI=1S/C26H30F4N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
PubChem CID59982944
ChEMBLCHEMBL2336064
IUPHARN/A
BindingDB50428149
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC502200.0 nMPMID24900670BindingDB,ChEMBL
Emax61.0 %PMID24900670ChEMBL

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