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 4
Species	Homo sapiens (Human)
Gene	S1PR4
Synonym	S1P4 receptor S1P4 S1P receptor Edg-6 S1P receptor 4 endothelial differentiation, G protein-coupled receptor 6 Endothelial differentiation G-protein coupled receptor 6 edg6 Sphingosine 1-phosphate receptor Edg-6 [ Show all ]
Disease	N/A
Length	384
Amino acid sequence	MNATGTPVAPESCQQLAAGGHSRLIVLHYNHSGRLAGRGGPEDGGLGALRGLSVAASCLVVLENLLVLAAITSHMRSRRWVYYCLVNITLSDLLTGAAYLANVLLSGARTFRLAPAQWFLREGLLFTALAASTFSLLFTAGERFATMVRPVAESGATKTSRVYGFIGLCWLLAALLGMLPLLGWNCLCAFDRCSSLLPLYSKRYILFCLVIFAGVLATIMGLYGAIFRLVQASGQKAPRPAARRKARRLLKTVLMILLAFLVCWGPLFGLLLADVFGSNLWAQEYLRGMDWILALAVLNSAVNPIIYSFRSREVCRAVLSFLCCGCLRLGMRGPGDCLARAVEAHSGASTTDSSLRPRDSFRGSRSLSFRMREPLSSISSVRSI
UniProt	O95977
Protein Data Bank	N/A
GPCR-HGmod model	O95977
3D structure model	This predicted structure model is from GPCR-EXP O95977.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3230
IUPHAR	278
DrugBank	N/A

Ligand

Name	SR-02000000331
Molecular formula	C22H22ClN3O3
IUPAC name	[1-(benzylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
Molecular weight	411.886
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.3
Synonyms	[1-(benzylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate 1007990-33-1 MCULE-1737608348 SR-02000000331-1 AKOS033941875 [1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate 1-(benzylcarbamoyl)ethyl 1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylate CHEMBL1724292 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [1-oxo-1-[(phenylmethyl)amino]propan-2-yl] ester MolPort-009-250-684 Z25457335 BDBM79490 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid [2-(benzylamino)-2-keto-1-methyl-ethyl] ester cid_44640170 [ Show all ]
Inchi Key	CYFZABLBALEVFQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H22ClN3O3/c1-15-19(20(23)26(25-15)14-18-11-7-4-8-12-18)22(28)29-16(2)21(27)24-13-17-9-5-3-6-10-17/h3-12,16H,13-14H2,1-2H3,(H,24,27)
PubChem CID	44640170
ChEMBL	CHEMBL1724292
IUPHAR	N/A
BindingDB	79490
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	<50000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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