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	CHEMBL155917
Molecular formula	C17H25ClN2O3
IUPAC name	2-(3,5-dimethylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
Molecular weight	340.848
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.4
Synonyms	BDBM50056392 ML10375 D07QMY 4-Amino-5-chloro-2-methoxy-benzoic acid 2-(3,5-dimethyl-piperidin-1-yl)-ethyl ester ML 10375 SCHEMBL2943813 2-(3,5-dimethylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate GTPL249 ML-10375 L014506 [ Show all ]
Inchi Key	BUEFUOFMOXJXAR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3
PubChem CID	9905972
ChEMBL	CHEMBL155917
IUPHAR	249
BindingDB	50056392
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
32953	5-hydroxytryptamine receptor 4	Q62758	Htr4	Rattus norvegicus (Rat)	406
32954	5-hydroxytryptamine receptor 4	O70528	HTR4	Cavia porcellus (Guinea pig)	388
553418	5-hydroxytryptamine receptor 4	Q13639	HTR4	Homo sapiens (Human)	388

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