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	CHEMBL3987061
Molecular formula	C25H22F3NO5
IUPAC name	4-[[[4-(2-methoxyphenoxy)benzoyl]-(3,3,3-trifluoropropyl)amino]methyl]benzoic acid
Molecular weight	473.448
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	5.4
Synonyms	BDBM251728 SCHEMBL16507035 US9464060, 64
Inchi Key	NJJLCPDOBBYPTD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H22F3NO5/c1-33-21-4-2-3-5-22(21)34-20-12-10-18(11-13-20)23(30)29(15-14-25(26,27)28)16-17-6-8-19(9-7-17)24(31)32/h2-13H,14-16H2,1H3,(H,31,32)
PubChem CID	117903348
ChEMBL	CHEMBL3987061
IUPHAR	N/A
BindingDB	251728
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
541874	Lysophosphatidic acid receptor 1	Q92633	LPAR1	Homo sapiens (Human)	364
541873	Lysophosphatidic acid receptor 5	Q9H1C0	LPAR5	Homo sapiens (Human)	372

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