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	CHEMBL1624037
Molecular formula	C18H27N3O3
IUPAC name	ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate
Molecular weight	333.432
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.0
Synonyms	ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride 4-[2-(o-toluoylamino)ethylamino]piperidine-1-carboxylic acid ethyl ester;hydrochloride NCGC00386615-02 BDBM43822 cid_25010775 ethyl 4-[2-[(2-methylphenyl)carbonylamino]ethylamino]piperidine-1-carboxylate;hydrochloride 4-[2-[[(2-methylphenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester;hydrochloride ZINC64696513 ethyl 4-(2-(2-methylbenzamido)ethylamino)piperidine-1-carboxylate ML071 [ Show all ]
Inchi Key	ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H27N3O3/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22)
PubChem CID	25010776
ChEMBL	CHEMBL1624037
IUPHAR	N/A
BindingDB	43822
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
424600	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
424591	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
424593	Muscarinic acetylcholine receptor M1	P11229	CHRM1	Homo sapiens (Human)	460
424596	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466
424597	Muscarinic acetylcholine receptor M2	P08172	CHRM2	Homo sapiens (Human)	466
424598	Muscarinic acetylcholine receptor M3	P08483	Chrm3	Rattus norvegicus (Rat)	589
424599	Muscarinic acetylcholine receptor M3	P20309	CHRM3	Homo sapiens (Human)	590
424592	Muscarinic acetylcholine receptor M4	P08485	Chrm4	Rattus norvegicus (Rat)	478
424594	Muscarinic acetylcholine receptor M4	P08173	CHRM4	Homo sapiens (Human)	479
424595	Muscarinic acetylcholine receptor M5	P08911	Chrm5	Rattus norvegicus (Rat)	531
424601	Muscarinic acetylcholine receptor M5	P08912	CHRM5	Homo sapiens (Human)	532

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