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	CHEMBL537632
Molecular formula	C20H31N3O2
IUPAC name	2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol
Molecular weight	345.487
Hydrogen bond acceptor	4
Hydrogen bond donor	4
XlogP	3.2
Synonyms	BDBM50169456 2-Amino-2-[5-(4-octyl-phenyl)-1H-imidazol-2-yl]-propane-1,3-diol; hydrochloride CHEMBL1188885
Inchi Key	AFOKUYNUCQYJRC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-22-19(23-18)20(21,14-24)15-25/h9-13,24-25H,2-8,14-15,21H2,1H3,(H,22,23)
PubChem CID	44398074
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50169456
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
4346	Sphingosine 1-phosphate receptor 1	P21453	S1PR1	Homo sapiens (Human)	382
4348	Sphingosine 1-phosphate receptor 4	O95977	S1PR4	Homo sapiens (Human)	384
4347	Sphingosine 1-phosphate receptor 5	Q9H228	S1PR5	Homo sapiens (Human)	398

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