Zhang Lab

University of Michigan

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

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-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 ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Sphingosine 1-phosphate receptor 1
Species	Homo sapiens (Human)
Gene	S1PR1
Synonym	Sphingosine 1-phosphate receptor Edg-1 S1P1 receptor S1P1 S1P receptor Edg-1 S1P receptor 1 CD363 EDG1 (Edg1) endothelial differentiation G protein-coupled receptor 1 Endothelial differentiation G-protein coupled receptor 1 [ Show all ]
Disease	Immune disorder Macular degeneration Hepatocellular carcinoma; Multiple scierosis Multiple scierosis Primary progressive multiple sclerosis Cutaneous lupus erythematosus Psoriasis Cardiovascular disorder Cancer Autoimmune diabetes Advanced non-small cell lung cancer Acne vulgaris Rheumatoid arthritis Inflammatory disease [ Show all ]
Length	382
Amino acid sequence	MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProt	P21453
Protein Data Bank	3v2w
GPCR-HGmod model	P21453
3D structure model	This structure is from PDB ID 3v2w.
BioLiP	BL0214678
Therapeutic Target Database	T13852
ChEMBL	CHEMBL4333
IUPHAR	275
DrugBank	N/A

Ligand

Name	SMR000176548
Molecular formula	C22H15N3O3
IUPAC name	2-[1-[(E)-1-(furan-2-yl)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Molecular weight	369.38
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.8
Synonyms	2-[1-[(E)-1-(2-furanyl)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile BAS 01150586 REGID_for_CID_5761997 2-[1-[(E)-2-(2-furyl)-1-p-anisoyl-vinyl]-2-pyridylidene]malononitrile CHEMBL1426792 SR-01000420160 AC1NXYTM MLS000555673 [1-[(E)-2-(2-furyl)-1-(4-methoxybenzoyl)vinyl]pyridin-2(1H)-ylidene]malononitrile 2-[1-[(E)-1-(furan-2-yl)-3-(4-methoxyphenyl)-3-oxidanylidene-prop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile BDBM54800 SCHEMBL8080389 2-{1-[2-Furan-2-yl-1-(4-methoxy-benzoyl)-vinyl]-1H-pyridin-2-ylidene}-malononitrile cid_5761997 SR-01000420160-1 AKOS000525927 MolPort-001-956-692 2-[1-[(E)-1-(furan-2-yl)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile HMS2388A19 ZINC4892175 [ Show all ]
Inchi Key	JFKFQMKJUPIWAU-FYJGNVAPSA-N
Inchi ID	InChI=1S/C22H15N3O3/c1-27-18-9-7-16(8-10-18)22(26)21(13-19-5-4-12-28-19)25-11-3-2-6-20(25)17(14-23)15-24/h2-13H,1H3/b21-13+
PubChem CID	5761997
ChEMBL	CHEMBL1426792
IUPHAR	N/A
BindingDB	54800
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	9374.0 nM	PubChem BioAssay data set	ChEMBL

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