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	CHEMBL117798
Molecular formula	C21H40NO4PS
IUPAC name	(Z)-N-(3-dihydroxyphosphinothioyl-3-oxopropyl)octadec-9-enamide
Molecular weight	433.588
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	6.6
Synonyms	BDBM50148349 (3-Octadec-9-enoylamino-propionyl)-phosphonothioic acid
Inchi Key	RULDNVDOWBRXSL-KTKRTIGZSA-N
Inchi ID	InChI=1S/C21H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)27(25,26)28/h9-10H,2-8,11-19H2,1H3,(H,22,23)(H2,25,26,28)/b10-9-
PubChem CID	44343866
ChEMBL	CHEMBL117798
IUPHAR	N/A
BindingDB	50148349
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
305408	Lysophosphatidic acid receptor 1	Q92633	LPAR1	Homo sapiens (Human)	364
305407	Lysophosphatidic acid receptor 2	Q9HBW0	LPAR2	Homo sapiens (Human)	351
305409	Lysophosphatidic acid receptor 3	Q9UBY5	LPAR3	Homo sapiens (Human)	353

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