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	CHEMBL2182042
Molecular formula	C26H24N4O4
IUPAC name	2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]acetic acid
Molecular weight	456.502
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.2
Synonyms	{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-acetic acid BDBM50398096 CTNSCPPHPORJPG-QGZVFWFLSA-N SCHEMBL16701163
Inchi Key	CTNSCPPHPORJPG-QGZVFWFLSA-N
Inchi ID	InChI=1S/C26H24N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-15,17H,16H2,1-2H3,(H,27,33)(H,31,32)/t17-/m1/s1
PubChem CID	71453960
ChEMBL	CHEMBL2182042
IUPHAR	N/A
BindingDB	50398096
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
50273	Lysophosphatidic acid receptor 1	Q92633	LPAR1	Homo sapiens (Human)	364
50272	Lysophosphatidic acid receptor 3	Q9UBY5	LPAR3	Homo sapiens (Human)	353

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