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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

NameFingolimod phosphate
Molecular formulaC19H34NO5P
IUPAC name[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Molecular weight387.457
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP0.8
Synonyms402615-91-2
CTK8E7738
FTY-P
Phosphoric acid mono-[(R/S)-2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl]ester
racFTY720 Phosphate
[ Show all ]
Inchi KeyLRFKWQGGENFBFO-UHFFFAOYSA-N
Inchi IDInChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
PubChem CID9908268
ChEMBLCHEMBL114606
IUPHAR2924
BindingDB23163
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.1 nMPMID17113298BindingDB,ChEMBL
EC500.398108 - 15.8489 nMPMID11967257, PMID14747617IUPHAR
EC501.4 nMPMID16078855BindingDB,ChEMBL
EC502.0 nMPMID15982878BindingDB,ChEMBL
EC503.57 nMPMID26985316ChEMBL
EC503.6 nMPMID26985316BindingDB
EC5012.0 nMPMID20337461BindingDB,ChEMBL
EC5035.0 nMPMID25072873BindingDB
EC5035.1 nMPMID25072873ChEMBL
EC5044.0 nMMedChemComm, (2013) 4:9:1267ChEMBL
ECmax0.5 -PMID17113298ChEMBL
Emax0.5 -PMID15982878ChEMBL
IC505.0 nMPMID14747617IUPHAR
IC506.3 nMPMID15149705, PMID15615513BindingDB,ChEMBL
Ki13.0 nMPMID15598563BindingDB

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