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	SMR000043948
Molecular formula	C21H16N4O3S
IUPAC name	3-(benzenesulfonyl)-1-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine
Molecular weight	404.444
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.1
Synonyms	MCULE-9715759587 ZINC2392036 AC1LD8T7 MolPort-000-634-199 1-(furan-2-ylmethyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine F3225-2640 3-(benzenesulfonyl)-1-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine AKOS005613297 MLS000081617 [3-besyl-1-(2-furfuryl)pyrrolo[3,2-b]quinoxalin-2-yl]amine CHEMBL1529652 MolPort-006-808-144 1-(furan-2-ylmethyl)-3-(phenylsulfonyl)pyrrolo[3,2-b]quinoxalin-2-amine HMS2400C20 STK828668 585557-32-0 BDBM50791 MLS002582722 cid_663121 regid861895 3-(benzenesulfonyl)-1-(2-furanylmethyl)-2-pyrrolo[3,2-b]quinoxalinamine [ Show all ]
Inchi Key	CYWCPVXKHNAXDK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H16N4O3S/c22-20-19(29(26,27)15-8-2-1-3-9-15)18-21(25(20)13-14-7-6-12-28-14)24-17-11-5-4-10-16(17)23-18/h1-12H,13,22H2
PubChem CID	663121
ChEMBL	CHEMBL1529652
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	18356.4 nM	PubChem BioAssay data set	ChEMBL

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