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	MLS-0463045.0001
Molecular formula	C19H21N3O3
IUPAC name	6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Molecular weight	339.395
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.6
Synonyms	7-tert-butyl-N'-[(Z)-pyridin-2-ylmethylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide AKOS005527234 SMR000212022 369395-02-8 CHEMBL1904956 6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide MLS000588022 BDBM83208 STK745341 6-tert-butyl-N-[(Z)-2-pyridinylmethylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide cid_5928021 7-tert-Butyl-2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid [1-pyridin-2-yl-meth-(Z)-ylidene]-hydrazide AC1NZ9D7 MolPort-000-708-958 6-tert-butyl-N-[(Z)-2-pyridylmethyleneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide [ Show all ]
Inchi Key	JDJGSIZJBSTISP-NHDPSOOVSA-N
Inchi ID	InChI=1S/C19H21N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)22-21-11-14-6-4-5-9-20-14/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-
PubChem CID	5928021
ChEMBL	CHEMBL1904956
IUPHAR	N/A
BindingDB	83208
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
148224	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380
148222	C-C chemokine receptor type 6	P51684	CCR6	Homo sapiens (Human)	374
148223	C-X-C chemokine receptor type 5	P32302	CXCR5	Homo sapiens (Human)	372
148221	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
481212	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593

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