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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

NameMLS000043821
Molecular formulaC16H11ClFN5O
IUPAC name4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
Molecular weight343.746
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.9
SynonymsSMR000021032
4-[1-(2-Chloro-4-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
AC1LBTJD
TimTec1_003735
[ Show all ]
Inchi KeyAOLLHGYQIPWYEK-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22)
PubChem CID588745
ChEMBLCHEMBL1390396
IUPHARN/A
BindingDB37418
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC508585.0 nMN/ABindingDB

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