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	SCHEMBL17418582
Molecular formula	C26H28FN3O4
IUPAC name	(3S)-3-cyclopropyl-3-[3-[[6-(dimethylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
Molecular weight	465.525
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	4.1
Synonyms	NJQYNMKDHSNQIC-NRFANRHFSA-N BDBM168176 US9688642, 38 (3S)-3-Cyclopropyl-3-(3-((6-(dimethylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl)methoxy)phenyl)propanoic acid
Inchi Key	NJQYNMKDHSNQIC-NRFANRHFSA-N
Inchi ID	InChI=1S/C26H28FN3O4/c1-30(2)26-25(22-12-19(33-3)9-10-23(22)27)28-14-18(29-26)15-34-20-6-4-5-17(11-20)21(13-24(31)32)16-7-8-16/h4-6,9-12,14,16,21H,7-8,13,15H2,1-3H3,(H,31,32)/t21-/m0/s1
PubChem CID	118645385
ChEMBL	N/A
IUPHAR	N/A
BindingDB	168176
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
564373	Free fatty acid receptor 1	O14842	FFAR1	Homo sapiens (Human)	300
564374	Free fatty acid receptor 1	Q8K3T4	Ffar1	Rattus norvegicus (Rat)	300

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