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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

NameSCHEMBL805679
Molecular formulaC30H31F2N3O2
IUPAC name1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-N-propylindole-3,6-dicarboxamide
Molecular weight503.594
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP5.9
SynonymsBDBM101183
US8524917, 156
CHEMBL3655519
Inchi KeyAZFBFWKEVAJEIS-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H31F2N3O2/c1-4-14-33-29(36)22-11-12-23-26(16-22)35(18-20-8-6-5-7-9-20)28(19(2)3)27(23)30(37)34-17-21-10-13-24(31)25(32)15-21/h5-13,15-16,19H,4,14,17-18H2,1-3H3,(H,33,36)(H,34,37)
PubChem CID25060537
ChEMBLCHEMBL3655519
IUPHARN/A
BindingDB101183
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
IC50146.0 nM, NoneBindingDB,ChEMBL

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