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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

NameCHEMBL397081
Molecular formulaC33H39O7S2-
IUPAC name2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(7-hydroxyheptoxy)but-2-ynyl]phenyl]benzenesulfonate
Molecular weight611.788
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP6.0
Synonymssodium 4-[(4-butoxyphenyl)thio]-20-[1-hydroxy-4-[(5-hydroxyheptyl)oxy]but-2-yn-1-yl]biphenyl-3-sulfonate
BDBM50208895
Inchi KeyOPAWVWSRPLYKHZ-UHFFFAOYSA-M
Inchi IDInChI=1S/C33H40O7S2/c1-2-3-24-40-27-16-18-28(19-17-27)41-32-20-15-26(25-33(32)42(36,37)38)29-12-7-8-13-30(29)31(35)14-11-23-39-22-10-6-4-5-9-21-34/h7-8,12-13,15-20,25,31,34-35H,2-6,9-10,21-24H2,1H3,(H,36,37,38)/p-1
PubChem CID91971078
ChEMBLN/A
IUPHARN/A
BindingDB50208895
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
IC505000.0 nMPMID17379528BindingDB

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