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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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GPCR

NameSphingosine 1-phosphate receptor 1
SpeciesHomo sapiens (Human)
GeneS1PR1
SynonymS1P1
EDG1 (Edg1)
S1P receptor 1
S1P receptor Edg-1
Sphingosine 1-phosphate receptor Edg-1
[ Show all ]
DiseaseRheumatoid arthritis
Psoriasis
Primary progressive multiple sclerosis
Multiple scierosis
Macular degeneration
[ Show all ]
Length382
Amino acid sequenceMGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProtP21453
Protein Data Bank3v2w
GPCR-HGmod modelP21453
3D structure modelThis structure is from PDB ID 3v2w.
BioLiPBL0214678
Therapeutic Target DatabaseT13852
ChEMBLCHEMBL4333
IUPHAR275
DrugBankN/A

Ligand

NameMLS000053810
Molecular formulaC21H22N2O5
IUPAC name4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Molecular weight382.416
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP2.7
SynonymsSMR000068143
4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
AC1M8EDP
MLS002635158
CHEMBL1573112
[ Show all ]
Inchi KeyACXDWKIWTSDHPD-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H22N2O5/c1-12-17(14(3)24)13(2)22-18(12)21(27)28-11-7-6-10-23-19(25)15-8-4-5-9-16(15)20(23)26/h4-5,8-9,22H,6-7,10-11H2,1-3H3
PubChem CID2535819
ChEMBLCHEMBL1573112
IUPHARN/A
BindingDB37026
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50<10000.0 nMN/ABindingDB
EC502042.0 nMN/ABindingDB
EC502102.0 nMN/ABindingDB

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