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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	Histamine H1 receptor
Species	Cavia porcellus (Guinea pig)
Gene	HRH1
Synonym	H1R HH1R
Disease	N/A for non-human GPCRs
Length	488
Amino acid sequence	MSFLPGMTPVTLSNFSWALEDRMLEGNSTTTPTRQLMPLVVVLSSVSLVTVALNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMSILYLHRSAWILGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLRYRTKTRASATILGAWLLSFLWVIPILGWHHFMAPTSEPREKKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYIRIYKAVRRHCQHRQLINSSLPSFSEMKLKLENAKVDTRRMGKESPWEDPKRCSKDASGVHTPMPSSQHLVDMPCAAVLSEDEGGEVGTRQMPMLAVGDGRCCEALNHMHSQLELSGQSRATHSISARPEEWTVVDGQSFPITDSDTSTEAAPMGGQPRSGSNSGLDYIKFTWRRLRSHSRQYTSGLHLNRERKAAKQLGCIMAAFILCWIPYFVFFMVIAFCKSCSNEPVHMFTIWLGYLNSTLNPLIYPLCNENFRKTFKRILRIPP
UniProt	P31389
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	CHEMBL3943
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	BU-E-76
Molecular formula	C21H24F2N6
IUPAC name	1-[3-(3,5-difluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
Molecular weight	398.462
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	2.5
Synonyms	ACMC-20mkpo Guanidine, N-(3-(3,5-difluorophenyl)-3-(2-pyridinyl)propyl)-N'-(3-(1H-imidazol-4-yl)propyl)- BU-E 76 N(1)-(3-(3,5-Difluorophenyl)-3-pyridine-2-ylpropyl)-N(2)-(3-(1H-imidazol-4-yl)propyl)guanidine CHEMBL59832 AKOS030602612 Guanidine,N-[3-(3,5-difluorophenyl)-3-(2-pyridinyl)propyl]-N'-[3-(1H-imidazol-5-yl)propyl]- SCHEMBL7284806 1-[3-(3,5-difluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine CTK4A8842 AC1MIW8R BDBM50403482 L004002 114667-79-7 [ Show all ]
Inchi Key	AWNVXDSGXRUHRY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24F2N6/c22-16-10-15(11-17(23)12-16)19(20-5-1-2-7-26-20)6-9-28-21(24)27-8-3-4-18-13-25-14-29-18/h1-2,5,7,10-14,19H,3-4,6,8-9H2,(H,25,29)(H3,24,27,28)
PubChem CID	3081064
ChEMBL	CHEMBL59832
IUPHAR	N/A
BindingDB	50403482
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	275.42 nM	PMID2569042	BindingDB,ChEMBL
pKB	6.56 -	Bioorg. Med. Chem. Lett., (1995) 5:18:2065	ChEMBL

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