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	SMR000033485
Molecular formula	C23H28ClN5O4
IUPAC name	2-[4-[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
Molecular weight	473.958
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	1.7
Synonyms	HMS2278L20 2-[4-[2-[(5-acetamido-2-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]-N-(2-chlorophenyl)ethanamide AKOS002143079 MLS001389017 CHEMBL1361876 2-[4-[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-1-piperazinyl]-N-(2-chlorophenyl)acetamide MCULE-1867036536 AB00416638-09 BDBM62689 MolPort-007-953-262 2-(4-{2-[5-(acetylamino)-2-methoxyanilino]-2-oxoethyl}tetrahydro-1-pyrazinyl)-N-(2-chlorophenyl)acetamide cid_3240849 ZINC19360354 2-[4-[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide MLS000047474 AC1MMM13 regid4246510 2-[4-[2-(5-acetamido-2-methoxy-anilino)-2-keto-ethyl]piperazino]-N-(2-chlorophenyl)acetamide [ Show all ]
Inchi Key	ACRIENBXIIVXCZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H28ClN5O4/c1-16(30)25-17-7-8-21(33-2)20(13-17)27-23(32)15-29-11-9-28(10-12-29)14-22(31)26-19-6-4-3-5-18(19)24/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)
PubChem CID	3240849
ChEMBL	CHEMBL1361876
IUPHAR	N/A
BindingDB	N/A
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
1819	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
1818	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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