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 H1 receptor
Species	Bos taurus (Bovine)
Gene	HRH1
Synonym	H1R HH1R
Disease	N/A for non-human GPCRs
Length	491
Amino acid sequence	MTCPNSSCVFEDKMCQGNKTAPANDAQLTPLVVVLSTISLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGVVVMPMNILYLLMSRWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLKYLRYRTKTRASITILAAWFLSFLWIIPILGWRHFQPKTPEPREDKCETDFYNVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINGSFPSFSDMKMKPENLQVGAKKPGKESPWEVLKRKPKDTGGGPVLKPPSQEPKEVTSPGVFSQEKEEKDGELGKFYCFPLDTVQAQPEAEGSGRGYATINQSQNQLEMGEQGLSMPGAKEALEDQILGDSQSFSRTDSDTPAEPAPAKGKSRSESSTGLEYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFIICWIPYFIFFMVIAFCESCCNQHVHMFTIWLGYINSTLNPLIYPLCNENFKKTFKKILHIRS
UniProt	P30546
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	CHEMBL3573
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL117439
Molecular formula	C20H22ClN5O2
IUPAC name	2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Molecular weight	399.879
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	2.5
Synonyms	N/A
Inchi Key	UBRZXJVSJKXZNI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22ClN5O2/c1-15-19(27)24(17-7-4-6-16(21)14-17)13-12-23(15)9-5-11-26-20(28)25-10-3-2-8-18(25)22-26/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3
PubChem CID	10668661
ChEMBL	CHEMBL117439
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
Inhibition	4.0 %	PMID9986703	ChEMBL

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