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	ethyl 2-(acetylamino)-4,5-dinitrobenzoate
Molecular formula	C11H11N3O7
IUPAC name	ethyl 2-acetamido-4,5-dinitrobenzoate
Molecular weight	297.223
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	1.5
Synonyms	AC1N30FU HMS2529P09 CHEMBL1447697 MolPort-002-799-575 ethyl 2-acetamido-4,5-dinitro-benzoate BDBM42069 MCULE-9943202771 2-acetamido-4,5-dinitro-benzoic acid ethyl ester cid_4104905 SMR000224624 AC-907/34129017 ethyl 2-acetamido-4,5-dinitrobenzoate MLS000698400 2-acetamido-4,5-dinitrobenzoic acid ethyl ester ZINC4114420 [ Show all ]
Inchi Key	KYIOKAUDHIQKBS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H11N3O7/c1-3-21-11(16)7-4-9(13(17)18)10(14(19)20)5-8(7)12-6(2)15/h4-5H,3H2,1-2H3,(H,12,15)
PubChem CID	4104905
ChEMBL	CHEMBL1447697
IUPHAR	N/A
BindingDB	42069
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
181140	C-C chemokine receptor type 6	P51684	CCR6	Homo sapiens (Human)	374
181137	Galanin receptor type 2	O43603	GALR2	Homo sapiens (Human)	387
181138	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
181139	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

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