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GLASS

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GPCR

Name	Histamine H3 receptor
Species	Homo sapiens (Human)
Gene	HRH3
Synonym	HH3R H3R H3 receptor GPCR97 G-protein coupled receptor 97
Disease	Obese insulin-resistant disorders Excessive daytime sleepiness Sleep disorders Schizophrenia Pain Obesity Metabolic disorders Mild to moderate alzheimer disease; Dementia Narcolepsy Neurological disease Eating disorder; Epilepsy; Pain Diabetic neuropathy; Musculoskeletal pain Dementia Alcohol use disorders Allergic rhinitis Alzheimer disease Alzheimer disease; Schizophrenia Anxiety disorder Attention deficit hyperactivity disorder Central nervous system disease Cognitive disorders [ Show all ]
Length	445
Amino acid sequence	MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK
UniProt	Q9Y5N1
Protein Data Bank	N/A
GPCR-HGmod model	Q9Y5N1
3D structure model	This predicted structure model is from GPCR-EXP Q9Y5N1.
BioLiP	N/A
Therapeutic Target Database	T64765
ChEMBL	CHEMBL264
IUPHAR	264
DrugBank	BE0000968

Ligand

Name	CHEMBL233054
Molecular formula	C25H33FN2O2
IUPAC name	7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
Molecular weight	412.549
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.5
Synonyms	7-[3-(4-Fluoro-piperidin-1-yl)-propoxy]-4-(4-methoxy-phenyl)-2-methyl-1,2,3,4-tetrahydro-isoquinoline AHOJZWPBIHIALS-UHFFFAOYSA-N 7-(3-(4-fluoropiperidin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline BDBM50198593 SCHEMBL1036990
Inchi Key	AHOJZWPBIHIALS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-15-3-12-28-13-10-21(26)11-14-28)8-9-24(20)25(18-27)19-4-6-22(29-2)7-5-19/h4-9,16,21,25H,3,10-15,17-18H2,1-2H3
PubChem CID	11582342
ChEMBL	CHEMBL233054
IUPHAR	N/A
BindingDB	50198593
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	1.288 nM	PMID17127059	ChEMBL
Kd	2.63 nM	PMID17127059	ChEMBL
Kd	3.631 nM	PMID17127059	ChEMBL
Ki	2.0 nM	PMID17127059, PMID17107798	PDSP,BindingDB,ChEMBL
Ki	3.8 nM	PMID17127059	PDSP
Ki	3.8 nM	PMID17127059	BindingDB,ChEMBL
Ki	4.0 nM	PMID17616397, PMID17127059	PDSP,BindingDB,ChEMBL

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