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	CHEMBL374059
Molecular formula	C25H29FN2O3
IUPAC name	5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
Molecular weight	424.516
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.6
Synonyms	BDBM50156889 5-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-fluorobenzoic acid
Inchi Key	WTIORDULYOQUBE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H29FN2O3/c1-2-31-14-13-28-17-22(20-5-3-4-6-24(20)28)19-9-11-27(12-10-19)16-18-7-8-23(26)21(15-18)25(29)30/h3-8,15,17,19H,2,9-14,16H2,1H3,(H,29,30)
PubChem CID	11247290
ChEMBL	CHEMBL374059
IUPHAR	N/A
BindingDB	50156889
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
381958	Histamine H1 receptor	P70174	Hrh1	Mus musculus (Mouse)	488
381960	Histamine H1 receptor	P31389	HRH1	Cavia porcellus (Guinea pig)	488
381959	Histamine H2 receptor	P25021	HRH2	Homo sapiens (Human)	359

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