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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	clobenpropit
Molecular formula	C14H17ClN4S
IUPAC name	3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
Molecular weight	308.828
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.0
Synonyms	BDBM50214615 HMS3394B07 N'-[(4-chlorophenyl)methyl]-1-[3-(3H-imidazol-4-yl)propylsulfanyl]methanimidamide SAM001247107 Vuf-9153 3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate C17934 CPD000469632 L010032 NCGC00024770-02 SCHEMBL8312286 CCG-101167 GTPL1223 MolPort-009-019-361 RKU631JF4H UNII-RKU631JF4H 3-(1H-imidazol-4-yl)propyl ((4-chlorophenyl)methyl)carbamimidothioate AKOS025405026 BRD-K71430621-303-01-5 CHEMBL14690 KS-0000002Y NC00417 SCHEMBL19733457 VUF9153 3-(1h-imidazol-5-yl)propyl n'-(4-chlorobenzyl)carbamimidothioate Carbamimidothioic acid, ((4-chlorophenyl)methyl)-, 3-(1H-imidazol-4-yl)propyl ester D0T8OD LS-173240 PDSP1_000537 SMR000469632 145231-45-4 AC1L1EH2 BDBM22541 CHEBI:64177 HMS2052B07 N''''-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-5-yl)propyl]sulfanyl}methanimidamide S-(3-(4(5)-Imidazolyl))propyl-N-(4-chlorobenzyl)isothiourea Vuf 9153 3-(1H-imidazol-4-yl)propyl 4-chlorobenzylcarbamimidothioate C14H17ClN4S L000192 NCGC00024770-01 SCHEMBL49050 ZINC1538319 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate Carbamimidothioic acid,N-[(4-chlorophenyl)methyl]-, 3-(1H-imidazol-5-yl)propyl ester DTXSID3043738 MLS001424295 PDSP2_000535 Tocris-0752 AC1Q3NI0 [ Show all ]
Inchi Key	UCAIEVHKDLMIFL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
PubChem CID	2790
ChEMBL	CHEMBL14690
IUPHAR	1223
BindingDB	50214615, 22541
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	-62.8 -	PMID18433114	ChEMBL
IC50	0.7943 nM	PMID24140447	ChEMBL
IC50	1.0 nM	PMID20833043	BindingDB,ChEMBL
Kd	0.1 nM	PMID24140447	ChEMBL
Ki	<10000.0 nM	PMID10347254	PDSP,BindingDB
Ki	0.3388 nM	PMID18433114	ChEMBL
Ki	0.339 nM	PMID18433114	BindingDB
Ki	0.36 nM	PMID12606603	BindingDB
Ki	0.363078 nM	PMID12606603	PDSP
Ki	0.39 - 3.9 nM	PMID12606603, PMID10869375, PMID11284713, PMID11714875, PMID11090094, PMID12393057, PMID11179434	IUPHAR
Ki	0.58 nM	PMID15139761	BindingDB,ChEMBL
Ki	0.6 nM	PMID10869375, PMID11179434, PMID15634025	PDSP,BindingDB,ChEMBL
Ki	0.776247 nM	PMID12606603	PDSP
Ki	0.78 nM	PMID12606603	BindingDB
Ki	2.4 nM	PMID19846299, PMID12672253, PMID21498080, PMID11294398	BindingDB,ChEMBL
Ki	2.818 nM	PMID22003888	ChEMBL
Ki	2.82 nM	PMID22003888	BindingDB
Ki	3.0 nM	PMID15947036	BindingDB
Ki	3.16 nM	PMID19414267	BindingDB
Ki	3.162 nM	PMID19414267	ChEMBL
Ki	3.8 nM	PMID11714875	BindingDB
Ki	3.80189 nM	PMID11714875	PDSP
Ratio	2.0 -	PMID11294398	ChEMBL