Zhang Lab

National University of Singapore

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 ●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 3
Species	Homo sapiens (Human)
Gene	S1PR3
Synonym	Sphingosine 1-phosphate receptor Edg-3 S1P3 receptor S1P3 S1P receptor Edg-3 S1P receptor 3 Endothelial differentiation G-protein coupled receptor 3 endothelial differentiation G protein-coupled receptor 3 edg3 [ Show all ]
Disease	Breast cancer
Length	378
Amino acid sequence	MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN
UniProt	Q99500
Protein Data Bank	N/A
GPCR-HGmod model	Q99500
3D structure model	This predicted structure model is from GPCR-EXP Q99500.
BioLiP	N/A
Therapeutic Target Database	T11241
ChEMBL	CHEMBL3892
IUPHAR	277
DrugBank	N/A

Ligand

Name	MLS000107096
Molecular formula	C19H14N2O4
IUPAC name	[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate
Molecular weight	334.331
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	2.8
Synonyms	HMS2498K07 SR-01000456699 300828-07-3 BDBM30985 CHEMBL1503105 STK837661 Acetic acid 3-(1-methyl-1H-benzoimidazol-2-yl)-2-oxo-2H-chromen-7-yl ester F0308-0845 regid7974724 [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate 3-(1-Methyl-1H-benzo[d]imidazol-2-yl)-2-oxo-2H-chromen-7-yl acetate AKOS000525760 IDI1_020856 SR-01000456699-1 BRD-K23178290-001-01-9 ChemDiv3_001890 MolPort-000-423-355 ZINC96549 acetic acid [2-keto-3-(1-methylbenzimidazol-2-yl)chromen-7-yl] ester HMS1478F20 SMR000111468 3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl acetate BAS 01057747 MCULE-9990311440 ST50038137 AC1LE8SS cid_708260 Oprea1_579838 [3-(1-methylbenzimidazol-2-yl)-2-oxidanylidene-chromen-7-yl] ethanoate 3-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-yl acetate acetic acid [3-(1-methyl-2-benzimidazolyl)-2-oxo-1-benzopyran-7-yl] ester [ Show all ]
Inchi Key	BTPRCGPGOMONJP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
PubChem CID	708260
ChEMBL	CHEMBL1503105
IUPHAR	N/A
BindingDB	30985
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	6420.0 nM	N/A	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417