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	Volinanserin
Molecular formula	C22H28FNO3
IUPAC name	(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Molecular weight	373.468
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.9
Synonyms	MDL-100907 Q-3721 ZINC598040 (R)-(2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol BDBM50095027 DSSTox_GSID_47363 KS-000007QR M100907, >=98% (HPLC) MDL100907 Tox21_300244 (2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol(MDL 100907) (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol AK-59012 CHEMBL74355 EW71EE171J MDL-100,907 NCGC00254173-01 Volinanserin [INN] (R)-(+)-ALPHA-(2,3-DIMETHOXYPHENYL)-1-[2-(4-FLUORO-PHENYL)ETHYL]-4-PIPERIDINE METHANOL API0000883 D0S6PV HXTGXYRHXAGCFP-OAQYLSRUSA-N MDL-100907(Volinanserin) SCHEMBL675164 (2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol (R)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol AC1NSKC8 CAS-139290-65-6 DSSTox_RID_82298 M-100907 Mdl 100,907 MolPort-003-850-862 UNII-EW71EE171J (R)-(+)-?-(2,3-Dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperinemethanol (R)-alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidinemethanol AKOS022180892 CS-0003646 FT-0675845 MDL-100.907 PB23201 Volinanserin; MDL 100907, (R)-(+)- (R)-(1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethoxyphenyl)methanol 4-Piperidinemethanol, alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (+)- AS-35103 DSSTox_CID_27363 HY-14940 M100907 MDL100.907 Serotonin 5-HT2 Receptor Antagonists (2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol (M 100907) (R)-(2,3-Dimethoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol AJ-23647 DTXSID6047363 Mdl 100907 NCGC00247964-01 (R)-(+)-a-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-pipidinemethanol 139290-65-6 alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine methanol D0HZ2E GTPL185 [ Show all ]
Inchi Key	HXTGXYRHXAGCFP-OAQYLSRUSA-N
Inchi ID	InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
PubChem CID	5311271
ChEMBL	CHEMBL74355
IUPHAR	185
BindingDB	50095027
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	1000.0 nM	PMID20942472	BindingDB,ChEMBL

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