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	Histamine H3 receptor
Species	Cavia porcellus (Guinea pig)
Gene	HRH3
Synonym	H3R HH3R
Disease	N/A for non-human GPCRs
Length	445
Amino acid sequence	MERAPPDGLMNASGALAGEAAAAAGGARTFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGVFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMVLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGAREAGPDPLPEAQSSPPQPPPGCWGCWPKGQGESMPLHRYGVGEAGPGAEAGEAALGGGSGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHSSLEHCWK
UniProt	Q9JI35
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL5076
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	imetit
Molecular formula	C6H10N4S
IUPAC name	2-(1H-imidazol-5-yl)ethyl carbamimidothioate
Molecular weight	170.234
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	0.2
Synonyms	C6H10N4S D02RAN NCGC00015536-01 S-(2-(4-Imidazolyl)ethyl)isothiourea 677MJ4VPZC CCG-204732 NCGC00015536-04 Tocris-0729 ACMC-20m57g BDBM22911 CHEMBL19439 Lopac0_000645 NCGC00024754-02 {[2-(1H-imidazol-4-yl)ethyl]sulfanyl}methanimidamide 2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide Carbamimidothioic acid, 2-(1H-imidazol-4-yl)ethyl ester DTXSID8043737 NCGC00015536-02 S-[2-(4-imidazolyl)ethyl]isothiourea AC1L1GI2 CHEBI:64156 L000309 NCGC00015536-05 UNII-677MJ4VPZC 2-(1H-Imidazol-4-yl)ethyl carbamimidothioate AKOS006273468 C17931 CTK4A0786 LS-171808 NCGC00024754-03 {[2-(1H-imidazol-5-yl)ethyl]sulfanyl}methanimidamide Carbamimidothioic acid,2-(1H-imidazol-5-yl)ethyl ester GTPL1250 NCGC00015536-03 SCHEMBL114670 102203-18-9 AC1Q7DRW Lopac-I-135 NCGC00024754-01 ZINC5425255 2-(1h-imidazol-5-yl)ethyl carbamimidothioate AKOS030611171 [ Show all ]
Inchi Key	PEHSVUKQDJULKE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
PubChem CID	3692
ChEMBL	CHEMBL19439
IUPHAR	1250
BindingDB	22911
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4.6 nM	, Bioorg. Med. Chem. Lett., (1992) 2:1:77	BindingDB,ChEMBL
Kb	1.0 nM	PMID12190321	ChEMBL
Kb	6.6 nM	PMID10514298, PMID12190321	ChEMBL
pD2	8.1 -	PMID7830269	ChEMBL

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