Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA FASPR

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

You can:

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

NameSMR000178156
Molecular formulaC18H11N3O4
IUPAC name2-(4-methylpyridin-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
Molecular weight333.303
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.2
SynonymsMLS000568285
2-(4-Methyl-pyridin-2-yl)-6-nitro-benzo[de]isoquinoline-1,3-dione
2-(4-methylpyridin-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
2-(4-methylpyridin-2-yl)-6-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
AC1LE1H2
[ Show all ]
Inchi KeyABGNBUFUIFDYCP-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H11N3O4/c1-10-7-8-19-15(9-10)20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3
PubChem CID704848
ChEMBLCHEMBL1419909
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC503429.0 nMPubChem BioAssay data setChEMBL

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218