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	CHEMBL3890476
Molecular formula	C26H26FNO4
IUPAC name	4-[[[4-(2-fluorophenoxy)benzoyl]-(3-methylbutyl)amino]methyl]benzoic acid
Molecular weight	435.495
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	5.7
Synonyms	ZINC584598431 BDBM251672 SCHEMBL16506883 US9464060, 8
Inchi Key	XGFDCDKWZWQHSI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H26FNO4/c1-18(2)15-16-28(17-19-7-9-21(10-8-19)26(30)31)25(29)20-11-13-22(14-12-20)32-24-6-4-3-5-23(24)27/h3-14,18H,15-17H2,1-2H3,(H,30,31)
PubChem CID	117903251
ChEMBL	CHEMBL3890476
IUPHAR	N/A
BindingDB	251672
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
546503	Lysophosphatidic acid receptor 1	Q92633	LPAR1	Homo sapiens (Human)	364
546504	Lysophosphatidic acid receptor 5	Q9H1C0	LPAR5	Homo sapiens (Human)	372

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