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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Thyrotropin-releasing hormone receptor
Species	Homo sapiens (Human)
Gene	TRHR
Synonym	Thyroliberin receptor TRH receptor TRH-R TRH-R1 TRH1 receptor
Disease	Unspecified Pain Neurodegenerative disease Endocrine disease Cognitive disorders CNS stimulant [ Show all ]
Length	398
Amino acid sequence	MENETVSELNQTQLQPRAVVALEYQVVTILLVLIICGLGIVGNIMVVLVVMRTKHMRTPTNCYLVSLAVADLMVLVAAGLPNITDSIYGSWVYGYVGCLCITYLQYLGINASSCSITAFTIERYIAICHPIKAQFLCTFSRAKKIIIFVWAFTSLYCMLWFFLLDLNISTYKDAIVISCGYKISRNYYSPIYLMDFGVFYVVPMILATVLYGFIARILFLNPIPSDPKENSKTWKNDSTHQNTNLNVNTSNRCFNSTVSSRKQVTKMLAVVVILFALLWMPYRTLVVVNSFLSSPFQENWFLLFCRICIYLNSAINPVIYNLMSQKFRAAFRKLCNCKQKPTEKPANYSVALNYSVIKESDHFSTELDDITVTDTYLSATKVSFDDTCLASEVSFSQS
UniProt	P34981
Protein Data Bank	N/A
GPCR-HGmod model	P34981
3D structure model	This predicted structure model is from GPCR-EXP P34981.
BioLiP	N/A
Therapeutic Target Database	T77796
ChEMBL	CHEMBL1810
IUPHAR	363
DrugBank	BE0008659

Ligand

Name	4-(benzofuran-2-carbonyl)-3-hydroxy-5-phenyl-1-(thiazol-2-yl)-1H-pyrrol-2(5H)-one
Molecular formula	C22H14N2O4S
IUPAC name	3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
Molecular weight	402.424
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.6
Synonyms	MCULE-9118616956 AC1MYDXZ AKOS016080516 ST50118464 F3226-1381 4-(benzo[d]furan-2-ylcarbonyl)-3-hydroxy-5-phenyl-1-(1,3-thiazol-2-yl)-3-pyrro lin-2-one MolPort-000-230-212 AKOS002235700 STK854302 (4E)-4-[1-benzofuran-2-yl(hydroxy)methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione HMS2812J08 618369-74-7 MolPort-000-830-857 AKOS005630831 CHEMBL1428271 [ Show all ]
Inchi Key	IHVLIVWYCNWQOM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H14N2O4S/c25-19(16-12-14-8-4-5-9-15(14)28-16)17-18(13-6-2-1-3-7-13)24(21(27)20(17)26)22-23-10-11-29-22/h1-12,18,26H
PubChem CID	3830309
ChEMBL	CHEMBL1428271
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	4610.9 nM	PubChem BioAssay data set	ChEMBL
Potency	16360.1 nM	PubChem BioAssay data set	ChEMBL

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