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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

NameCHEMBL3771073
Molecular formulaC22H24N6O3S
IUPAC name4-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
Molecular weight452.533
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP0.3
SynonymsBDBM50149571
SCHEMBL2122132
AJQXCRUBFZGHDL-UHFFFAOYSA-N
4-[2-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
Inchi KeyAJQXCRUBFZGHDL-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H24N6O3S/c1-14(2)31-19-6-5-15(10-16(19)11-23)21-24-25-22(32-21)28-13-17-12-27(8-3-4-20(29)30)9-7-18(17)26-28/h5-6,10,13-14H,3-4,7-9,12H2,1-2H3,(H,29,30)
PubChem CID49848561
ChEMBLCHEMBL3771073
IUPHARN/A
BindingDB50149571
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50<31622.8 nMPMID26751273ChEMBL
EC50>31623.0 nMPMID26751273BindingDB

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