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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

NameCHEMBL218445
Molecular formulaC38H50N2O8S
IUPAC name5-[[(E)-[(4-hexadecoxy-3-methoxyphenyl)-phenylmethylidene]amino]sulfamoyl]benzene-1,3-dicarboxylic acid
Molecular weight694.884
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP11.1
SynonymsBDBM50203772
(E)-5-[1-(4-cetyloxy-3-methoxyphenyl)-1-phenylmethylene]-sulfohydrazono isophthalic acid
Inchi KeyAWIXKKSJEDGSMS-WQBMDMGNSA-N
Inchi IDInChI=1S/C38H50N2O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-34-23-22-30(28-35(34)47-2)36(29-20-17-16-18-21-29)39-40-49(45,46)33-26-31(37(41)42)25-32(27-33)38(43)44/h16-18,20-23,25-28,40H,3-15,19,24H2,1-2H3,(H,41,42)(H,43,44)/b39-36+
PubChem CID16105530
ChEMBLCHEMBL218445
IUPHARN/A
BindingDB50203772
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC502960.0 nMPMID17266196BindingDB,ChEMBL

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