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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

NameCHEMBL3799923
Molecular formulaC27H39N5O5S
IUPAC nameN-[(2S)-3-[4-[5-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Molecular weight545.699
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP2.6
SynonymsBDBM50165370
Inchi KeyAOFRCBZSANQULA-NRFANRHFSA-N
Inchi IDInChI=1S/C27H39N5O5S/c1-7-19-12-20(10-18(3)25(19)36-16-21(34)13-28-24(35)15-33)26-29-27(37-30-26)22-11-17(2)23(38-22)14-32(6)9-8-31(4)5/h10-12,21,33-34H,7-9,13-16H2,1-6H3,(H,28,35)/t21-/m0/s1
PubChem CID127048100
ChEMBLCHEMBL3799923
IUPHARN/A
BindingDB50165370
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC50<10000.0 nMPMID27061986BindingDB,ChEMBL

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