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GPCR

NameSphingosine 1-phosphate receptor 2
SpeciesHomo sapiens (Human)
GeneS1PR2
SynonymEndothelial differentiation G-protein coupled receptor 5
Sphingosine 1-phosphate receptor Edg-5
S1P2 receptor
S1P2
S1P receptor Edg-5
[ Show all ]
DiseaseHypertension
Length353
Amino acid sequenceMGSLYSEYLNPNKVQEHYNYTKETLETQETTSRQVASAFIVILCCAIVVENLLVLIAVARNSKFHSAMYLFLGNLAASDLLAGVAFVANTLLSGSVTLRLTPVQWFAREGSAFITLSASVFSLLAIAIERHVAIAKVKLYGSDKSCRMLLLIGASWLISLVLGGLPILGWNCLGHLEACSTVLPLYAKHYVLCVVTIFSIILLAIVALYVRIYCVVRSSHADMAAPQTLALLKTVTIVLGVFIVCWLPAFSILLLDYACPVHSCPILYKAHYFFAVSTLNSLLNPVIYTWRSRDLRREVLRPLQCWRPGVGVQGRRRGGTPGHHLLPLRSSSSLERGMHMPTSPTFLEGNTVV
UniProtO95136
Protein Data BankN/A
GPCR-HGmod modelO95136
3D structure modelThis predicted structure model is from GPCR-EXP O95136.
BioLiPN/A
Therapeutic Target DatabaseT47888
ChEMBLCHEMBL2955
IUPHAR276
DrugBankN/A

Ligand

NameSMR000149318
Molecular formulaC27H24N6
IUPAC name3-(1-methylbenzimidazol-2-yl)-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
Molecular weight432.531
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP4.5
SynonymsCHEMBL1481335
ZINC8666037
3-(1-methylbenzimidazol-2-yl)-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
MCULE-8961086273
AC1NM3XT
[ Show all ]
Inchi KeyBQQWMXUYUQDOGR-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H24N6/c1-32-22-16-8-7-15-21(22)31-26(32)23-24-27(30-20-14-6-5-13-19(20)29-24)33(25(23)28)17-9-12-18-10-3-2-4-11-18/h2-8,10-11,13-16H,9,12,17,28H2,1H3
PubChem CID4971561
ChEMBLCHEMBL1481335
IUPHARN/A
BindingDB41605
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<50000.0 nM, PubChem BioAssay data setBindingDB,ChEMBL
IC508004.0 nM, PubChem BioAssay data setBindingDB,ChEMBL

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