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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

NameSCHEMBL805697
Molecular formulaC27H24F2N2O3
IUPAC name1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid
Molecular weight462.497
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP5.3
SynonymsCHEMBL3655514
AGBWBDTYFZRHNJ-UHFFFAOYSA-N
BDBM101178
US8524917, 151
1-Benzyl-3-(3,4-difluorobenzylcarbamoyl)-2-isopropyl-1H-indole-6-carboxylic Acid
Inchi KeyAGBWBDTYFZRHNJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H24F2N2O3/c1-16(2)25-24(26(32)30-14-18-8-11-21(28)22(29)12-18)20-10-9-19(27(33)34)13-23(20)31(25)15-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3,(H,30,32)(H,33,34)
PubChem CID25060003
ChEMBLCHEMBL3655514
IUPHARN/A
BindingDB101178
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMN/ABindingDB
IC50<10000.0 nMNoneChEMBL

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