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	Homo sapiens (Human)
Gene	HRH1
Synonym	HH1R H1R Hisr H1 receptor
Disease	Vertigo's disease; Meniere's disease Ocular allergy Obesity Nausea; Vomiting Insomnia; Anxiety disorder Insomnia Hypersensitivity reactions; Coughs; Common colds Pain Parkinson's disease Perennial and seasonal allergic rhinitis; Vasomotor rhinitis; Allergic conjunctivitis Vertigo meniere's disease Unspecified Sleep disorders Seasonal and perennial allergic rhinitis and vasomotor rhinitis Rhinitis; Urticaria; Allergy Rhinitis Respiratory disease Respiratory allergies; Cancer Respiratory allergies; Allergic rhinitis Pruritus Nasal congestion Hay fever; Cough Hay fever; Allergic rhinitis Anxiety disorder Anesthesia Allergy Allergic skin disorders Allergic rhinitis; Urticaria; Pruritus Allergic rhinitis; Urticaria Allergic rhinitis Allergic disorders; Itching; Nausea Allergic conjunctivitis Anxiety disorder; Morning sickness Asthma Hay fever Common cold; Allergies Depression Dry cough [ Show all ]
Length	487
Amino acid sequence	MSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQTSVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINRSLPSFSEIKLRPENPKGDAKKPGKESPWEVLKRKPKDAGGGSVLKSPSQTPKEMKSPVVFSQEDDREVDKLYCFPLDIVHMQAAAEGSSRDYVAVNRSHGQLKTDEQGLNTHGASEISEDQMLGDSQSFSRTDSDTTTETAPGKGKLRSGSNTGLDYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHIRS
UniProt	P35367
Protein Data Bank	3rze
GPCR-HGmod model	P35367
3D structure model	This structure is from PDB ID 3rze.
BioLiP	BL0202178, BL0202179, BL0202180
Therapeutic Target Database	T77913
ChEMBL	CHEMBL231
IUPHAR	262
DrugBank	BE0000442

Ligand

Name	doxepin
Molecular formula	C19H21NO
IUPAC name	(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
Molecular weight	279.383
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.3
Synonyms	BRD-K37694030-003-02-8 cis-doxepin Doxepin (Z)-isomer NSC 108160 UNII-5ASJ6HUZ7D component ODQWQRRAPPTVAG-BOPFTXTBSA-N (3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine ACM3607189 BSPBio_001934 I14-15315 Quitaxon (Salt/Mix) Zonalon (Salt/Mix) 1668-19-5 Aponal (Salt/Mix) CHEMBL101740 dimethyl(3-{9-oxatricyclo[9.4.0.0;{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine NCGC00024623-02 Sinequan (Salt/Mix) (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine 3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine AB00053464_11 BRD-K37694030-003-05-1 Curatin (Salt/Mix) Doxepin hydrochloride (Salt/Mix) ODQWQRRAPPTVAG-BOPFTXTBSA-N UNII-F96TTB8728 (Z)-Doxepin AKOS001582771 CHEBI:36691 DB01142 IDI1_000431 SBI-0051356.P003 (3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine 3-Dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine # BDBM50079527 Cidoxepin Novoxapin (Salt/Mix) Spectrum5_001051 (3z)-3-(Dibenzo[b,E]oxepin-11(6h)-Ylidene)-N,N-Dimethylpropan-1-Amine 3607-18-9 AC1LDI5F BRD-K37694030-003-08-5 D7V F96TTB8728 P-3693A (Salt/Mix) ZINC1148 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl- API0006489 Dibenz(b,e)oxepin-.delta.11(6H),.gamma.-propylamine, N,N-dimethyl- N,N-Dimethyldibenz(b,e)oxepin-.delta.11(6H),.gamma.-propylamine SCHEMBL684837 (3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine 3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine [ Show all ]
Inchi Key	ODQWQRRAPPTVAG-BOPFTXTBSA-N
Inchi ID	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
PubChem CID	667468
ChEMBL	CHEMBL101740
IUPHAR	N/A
BindingDB	50079527
DrugBank	DB01142
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	0.09 nM	PMID12065734	BindingDB
Ki	0.17 nM	PMID7855217	BindingDB
Ki	0.178 nM	PMID22007643	BindingDB
Ki	0.251189 nM	PMID27643714	BindingDB
Ki	0.2512 nM	PMID27643714	ChEMBL
Ki	0.32 nM	PMID12065734	BindingDB
Ki	0.49 nM	PMID6146381	BindingDB

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