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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

NameMLS000077136
Molecular formulaC12H11N3O6
IUPAC name(5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) acetate
Molecular weight293.235
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP-0.1
SynonymsSMR000008576
Acetic acid 7-acetoxy-5-acetylamino-benzo[1,2,5]oxadiazol-4-yl ester
(5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) acetate
BAS 00318833
AC1LCA45
[ Show all ]
Inchi KeyAABQOSHDRSWHSN-UHFFFAOYSA-N
Inchi IDInChI=1S/C12H11N3O6/c1-5(16)13-8-4-9(19-6(2)17)10-11(15-21-14-10)12(8)20-7(3)18/h4H,1-3H3,(H,13,16)
PubChem CID597363
ChEMBLCHEMBL1440703
IUPHARN/A
BindingDB31042
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC501821.0 nMN/ABindingDB

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