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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Histamine H2 receptor
Species	Homo sapiens (Human)
Gene	HRH2
Synonym	HH2R H2R Gastric receptor I H2 receptor
Disease	Ulcerative colitis Pain Peptic ulcer Gastroesophageal reflux disease Gastric ulcer Gastric secretory disorders Stomach ulcer Duodenal ulcers Acid-reflux disorders [ Show all ]
Length	359
Amino acid sequence	MAPNGTASSFCLDSTACKITITVVLAVLILITVAGNVVVCLAVGLNRRLRNLTNCFIVSLAITDLLLGLLVLPFSAIYQLSCKWSFGKVFCNIYTSLDVMLCTASILNLFMISLDRYCAVMDPLRYPVLVTPVRVAISLVLIWVISITLSFLSIHLGWNSRNETSKGNHTTSKCKVQVNEVYGLVDGLVTFYLPLLIMCITYYRIFKVARDQAKRINHISSWKAATIREHKATVTLAAVMGAFIICWFPYFTAFVYRGLRGDDAINEVLEAIVLWLGYANSALNPILYAALNRDFRTGYQQLFCCRLANRNSHKTSLRSNASQLSRTQSREPRQQEEKPLKLQVWSGTEVTAPQGATDR
UniProt	P25021
Protein Data Bank	N/A
GPCR-HGmod model	P25021
3D structure model	This predicted structure model is from GPCR-EXP P25021.
BioLiP	N/A
Therapeutic Target Database	T30985
ChEMBL	CHEMBL1941
IUPHAR	263
DrugBank	BE0000112

Ligand

Name	VORTIOXETINE
Molecular formula	C18H22N2S
IUPAC name	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
Molecular weight	298.448
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.2
Synonyms	PIP107 Trintellix vortioxetinum 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine 508233-74-7 AX8224799 CS-1471 HSDB 8250 SB16506 ZINC34051848 1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine A3926 Brintellix (TN) DA-42264 KS-0000062Y Lu AA21004 ST2408515 Vortioxetine [USAN:INN] 1-(2-((2,4-DIMETHYLPHENYL)THIO)PHENYL)PIPERAZINE HYDROCHLRIDE 4CH-016292 AKOS016008748 CHEMBL2104993 GG-0052 Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)- UNII-3O2K1S3WQV W-5909 1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine 7034AB BCP05996 D03WEX HY-15414 Lu AA 21004 pound>>LuAA21004 pound>> Lu-AA21004 pound>> Lu AA21004 pound>> AA21004 SC-53652 Vortioxetine (Lu AA21004) 1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl}piperazine 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine AC-27648 CCG-229998 MolPort-023-298-791 STL483777 Vortioxetine, Lu AA21004 1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine API0019472 CHEMBL2204360 GTPL7351 Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]- vortioxetina YQNWZWMKLDQSAC-UHFFFAOYSA-N 1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine BDBM50400902 D10184 KB-81458 Lu AA 21004\|\|\|1-[2-[(2,4-dimethylphenyl)thio]phenyl]-piperazine SCHEMBL236115 Vortioxetine (USAN) 1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine 3O2K1S3WQV AJ-86685 CHEBI:76016 FT-0686961 [ Show all ]
Inchi Key	YQNWZWMKLDQSAC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
PubChem CID	9966051
ChEMBL	N/A
IUPHAR	7351
BindingDB	50400902
DrugBank	DB09068
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	180.0 nM	PMID21486038	BindingDB

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