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	MLS000587743
Molecular formula	C17H13BrF3N3O5
IUPAC name	N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
Molecular weight	476.206
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	3.8
Synonyms	CHEMBL2001739 N'-[(1E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide AC1NV3I5 MolPort-000-730-487 N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide BDBM83326 N''-[(E)-(3-bromo-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide ST51059280 (2-Nitro-4-trifluoromethyl-phenyl)-acetic acid [1-(5-bromo-2-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide cid_5521786 N'-[(3-bromo-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide AC1O9M6V N''-[(E)-(3-bromanyl-5-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanehydrazide N-[(1E)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[2-nitro-4-(triflu oromethyl)phenyl]acetamide N''-[(E)-(3-bromo-6-keto-5-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide STK378400 N'-[(E)-(3-bromo-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide AKOS001622560 N''-[(E)-(3-bromo-5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide SMR000211798 [ Show all ]
Inchi Key	BKBZUYLYUUBWOV-GZIVZEMBSA-N
Inchi ID	InChI=1S/C17H13BrF3N3O5/c1-29-14-7-12(18)4-10(16(14)26)8-22-23-15(25)5-9-2-3-11(17(19,20)21)6-13(9)24(27)28/h2-4,6-8,26H,5H2,1H3,(H,23,25)/b22-8+
PubChem CID	135521517
ChEMBL	CHEMBL2001739
IUPHAR	N/A
BindingDB	83326
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
558067	5-hydroxytryptamine receptor 5A	P47898	HTR5A	Homo sapiens (Human)	357
558064	Delta-type opioid receptor	P41143	OPRD1	Homo sapiens (Human)	372
558065	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
558066	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400

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