Zhang Lab

University of Michigan

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 ●DMFold ●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	orphenadrine
Molecular formula	C18H23NO
IUPAC name	N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
Molecular weight	269.388
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	3.8
Synonyms	Spectrum3_000531 KBio2_006661 MCULE-7320950210 .beta.-Dimethylaminoethyl 2-methylbenzhydryl ether Myolin AB00053510 N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine Banflex (TN) NCGC00015771-09 BRD-A53576514-048-06-9 Norgesic BSPBio_002141 Orphenadine D0D9FV Orphenadrinum [INN-Latin] Disipal (TN) Prestwick3_000239 Flexon (TN) IDI1_000853 Spectrum_001045 KBioSS_001525 Mephenamine 341-69-5 (hydrochloride) N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine AB00053510_21 N,N-dimethyl-2-{[(2-methylphenyl)(phenyl)methyl]oxy}ethanamine beta-Dimethylaminoethyl-2-methylbenzhydryl ether NCGC00089814-02 Brocasipal Oprea1_476547 CCG-204966 dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine Phenyl-o-tolylmethyl dimethyaminoethyl ether EINECS 201-509-2 SCHEMBL28727 SPBio_002238 KBio2_001525 LS-68148 Mialgin (TN) N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine Antiflex NCGC00015771-06 BPBio1_000349 NINDS_000853 BS-5930 Orfro CHEMBL900 Orphenadrine(INN) dimethyl{2-[(2-methylphenyl)phenylmethoxy]ethyl}amine Prestwick1_000239 Ethylamine, N,N-dimethyl-2-((o-methyl-.alpha.-phenylbenzyl)oxy)- GTPL7251 Spectrum4_000460 KBio3_001641 Mefenamine 2-(Phenyl-o-tolylmethoxy)ethyldimethylamine Myotrol AB00053510-19 N,N-Dimethyl-2-[(o-methyl-.alpha.-phenylbenzyl)oxy]ethylamine BDBM50062614 NCGC00015771-10 BRN 1885151 o-Methyldiphenhydramine C07935 Orphenadinum Orphenate DivK1c_000853 QVYRGXJJSLMXQH-UHFFFAOYSA-N Invagesic ST50406606 L001253 Mephenamine (Salt/Mix) 4-06-00-04727 (Beilstein Handbook Reference) N,N-Dimethyl-2-(o-methyl-alpha-phenylbenzyl)oxy)ethylamine AC1L1IJ4 NCGC00015771-03 Biorphen NCGC00089814-03 Brocasipal (Salt/Mix) Orfenadrina CHEBI:7789 Orphenadrine (INN) dimethyl-2[alpha-(o-tolyl)benzyloxy]ethylamine Phenyl-o-tolylmethyl dimethylaminoethyl ether Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)- Sodium Mefenamine Spectrum2_001038 KBio2_004093 Lysantin Mio-Rel 83-98-7 N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine # API0000039 NCGC00015771-07 BRD-A53576514-003-03-1 Norflex Orphenadrine Citrate BSPBio_000317 ORP D08305 Orphenadrinum Disipal Prestwick2_000239 Ethylamine, N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)- HSDB 3139 Spectrum5_001036 KBioGR_000880 Mephenamin (TN) 2-Methyldiphenhydramine N,N-Dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamin AB00053510_20 N,N-Dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine beta-Dimethylaminoethyl 2-methylbenzhydryl ether NCGC00015771-12 Brocadisipal o-Monomethyldiphenhydramine CBDivE_006102 Orphenadrin DB01173 Orphenedrine DTXSID3023396 SBI-0050859.P004 SPBio_001255 KBio1_000853 WS 2434 Lopac0_000884 Methyldiphenylhydramine 4682-36-4 (citrate) N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine AKOS027379368 NCGC00015771-05 Biorphen (TN) NCGC00089814-05 Brocasipal (TN) Orfenadrina [INN-Spanish] Orphenadrine [INN:BAN] Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine Prestwick0_000239 Ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]- [ Show all ]
Inchi Key	QVYRGXJJSLMXQH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
PubChem CID	4601
ChEMBL	CHEMBL900
IUPHAR	N/A
BindingDB	50062614
DrugBank	DB01173
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
IC50	1241.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	97723.7 nM	PMID22793499	BindingDB,ChEMBL
Ki	144.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218