Home Research Services Publications People Teaching Job Opening Facilities 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 BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER 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

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 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

Name(S) FTY720 Phosphate
Molecular formulaC19H34NO5P
IUPAC name[(2S)-2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Molecular weight387.457
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP0.8
Synonyms402616-26-6
(S)-FTY720P
(S)-FTY720-phosphate
FTY720 (S)-Phosphate
UNII-92YDM6122J
[ Show all ]
Inchi KeyLRFKWQGGENFBFO-IBGZPJMESA-N
Inchi IDInChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
PubChem CID11452022
ChEMBLCHEMBL366208
IUPHAR6996
BindingDB23165
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.134 nMPMID20188554BindingDB,ChEMBL
EC502.0 nMPMID24909680ChEMBL
EC502.0 nMPMID24909680BindingDB
EC503.0 nMPMID22583616BindingDB,ChEMBL
EC503.1 nMPMID16078855BindingDB,ChEMBL
EC503.1 nMPMID17114004IUPHAR
EC503.3 nMPMID24900318, PMID22405291BindingDB,ChEMBL
EC505.0 nMPMID26751273BindingDB
EC505.01 nMPMID21838322BindingDB
EC505.012 nMPMID21838322, PMID26751273ChEMBL
EC5027.0 nMPMID22104144BindingDB,ChEMBL
EC5027.84 nMPMID20188554BindingDB,ChEMBL
EC5094.0 nMPMID26687487BindingDB,ChEMBL
Efficacy35.0 %PMID22104144ChEMBL
Emax62.0 %PMID21838322ChEMBL
IC506.3 nMPMID24900286BindingDB,ChEMBL
IC5023.0 nMPMID22119341BindingDB,ChEMBL
Ki5.9 nMPMID15598563BindingDB

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