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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL3105479
Molecular formula	C25H28N2O3S
IUPAC name	3-[2-ethyl-6-methyl-4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
Molecular weight	436.57
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.8
Synonyms	BDBM50445387 SCHEMBL4974402 2-Ethyl-4-[5-[(4S)-3,7,7-trimethyl-4alpha,5alpha-methano-5,6-dihydro-4H-cyclopenta[c]thiophene-1-yl]-1,2,4-oxadiazole-3-yl]-6-methylbenzenepropanoic acid
Inchi Key	JVFNCNSLPZOKHG-WIYYLYMNSA-N
Inchi ID	InChI=1S/C25H28N2O3S/c1-6-14-10-15(9-12(2)16(14)7-8-19(28)29)23-26-24(30-27-23)22-17-11-18-21(25(18,4)5)20(17)13(3)31-22/h9-10,18,21H,6-8,11H2,1-5H3,(H,28,29)/t18-,21-/m1/s1
PubChem CID	69263869
ChEMBL	CHEMBL3105479
IUPHAR	N/A
BindingDB	50445387
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
160814	Sphingosine 1-phosphate receptor 1	P21453	S1PR1	Homo sapiens (Human)	382
160818	Sphingosine 1-phosphate receptor 1	P48303	S1pr1	Rattus norvegicus (Rat)	383
160813	Sphingosine 1-phosphate receptor 2	O95136	S1PR2	Homo sapiens (Human)	353
160817	Sphingosine 1-phosphate receptor 3	Q99500	S1PR3	Homo sapiens (Human)	378
160816	Sphingosine 1-phosphate receptor 4	O95977	S1PR4	Homo sapiens (Human)	384
160815	Sphingosine 1-phosphate receptor 5	Q9H228	S1PR5	Homo sapiens (Human)	398

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