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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

NameCHEMBL3126597
Molecular formulaC26H35N5O5
IUPAC nameN-[(2S)-3-[4-[5-[6-(diethylamino)-4-methylpyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Molecular weight497.596
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP3.2
SynonymsN/A
Inchi KeyADIJBPCRNOKJLE-FQEVSTJZSA-N
Inchi IDInChI=1S/C26H35N5O5/c1-6-18-12-19(11-17(5)24(18)35-15-20(33)13-27-23(34)14-32)25-29-26(36-30-25)21-9-16(4)10-22(28-21)31(7-2)8-3/h9-12,20,32-33H,6-8,13-15H2,1-5H3,(H,27,34)/t20-/m0/s1
PubChem CID76325530
ChEMBLCHEMBL3126597
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50429.0 nMPMID24367923ChEMBL

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