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	CHEMBL1083400
Molecular formula	C26H20ClF3N2O3
IUPAC name	4-[(1S)-1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
Molecular weight	500.902
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	5.8
Synonyms	BDBM50319838 (S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
Inchi Key	GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Inchi ID	InChI=1S/C26H20ClF3N2O3/c1-15(17-4-6-18(7-5-17)25(34)35)31-24(33)22-13-21(27)12-19-10-11-32(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-13,15H,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1
PubChem CID	46890660
ChEMBL	CHEMBL1083400
IUPHAR	N/A
BindingDB	50319838
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
103675	Prostacyclin receptor	P43119	PTGIR	Homo sapiens (Human)	386
103679	Prostaglandin D2 receptor	Q13258	PTGDR	Homo sapiens (Human)	359
103674	Prostaglandin D2 receptor 2	Q9Y5Y4	PTGDR2	Homo sapiens (Human)	395
103677	Prostaglandin E2 receptor EP1 subtype	P34995	PTGER1	Homo sapiens (Human)	402
103676	Prostaglandin E2 receptor EP2 subtype	P43116	PTGER2	Homo sapiens (Human)	358
103678	Prostaglandin E2 receptor EP3 subtype	P43115	PTGER3	Homo sapiens (Human)	390
103673	Prostaglandin E2 receptor EP4 subtype	P35408	PTGER4	Homo sapiens (Human)	488
103681	Prostaglandin F2-alpha receptor	P43088	PTGFR	Homo sapiens (Human)	359
103680	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

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