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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

NameCHEMBL1672569
Molecular formulaC25H20ClFN2O2S
IUPAC name1-[[4-[5-[(4-chlorophenyl)methyl]-1,3-benzothiazol-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
Molecular weight466.955
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.6
SynonymsBDBM50336938
1-((4-(5-(4-Chlorobenzyl)benzo[d]thiazol-2-yl)-3-fluorophenyl)methyl)azetidine-3-carboxylic acid
Inchi KeyALVDLBSIUOWXQF-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H20ClFN2O2S/c26-19-5-1-15(2-6-19)9-16-4-8-23-22(11-16)28-24(32-23)20-7-3-17(10-21(20)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)
PubChem CID53320108
ChEMBLCHEMBL1672569
IUPHARN/A
BindingDB50336938
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50<25000.0 nMPMID24900287BindingDB,ChEMBL

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