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GLASS

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

Name	5-hydroxytryptamine receptor 1B
Species	Homo sapiens (Human)
Gene	HTR1B
Synonym	5-HT1B receptor 5-HT-1B 5-HT-1D-beta 5-HT1B Serotonin 1D beta receptor HTR1D2 5-HT1B serotonin receptor 5-HT1DB 5-HT1Dbeta 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled serotonin receptor 1B S12 [ Show all ]
Disease	Chronic schizophrenics Major depressive disorder Migraine headaches Mood disorder Psychotic disorders Anxiety disorder [ Show all ]
Length	390
Amino acid sequence	MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProt	P28222
Protein Data Bank	4iar, 6g79, 5v54
GPCR-HGmod model	P28222
3D structure model	This structure is from PDB ID 4iar.
BioLiP	BL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target Database	T07806
ChEMBL	CHEMBL1898
IUPHAR	2
DrugBank	BE0000797

Ligand

Name	CHEMBL83617
Molecular formula	C25H26FN3O2
IUPAC name	1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
Molecular weight	419.5
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	3.0
Synonyms	AYGLZYIWAZBQDC-UHFFFAOYSA-N 1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide BDBM50145347 1-(2-(4-(6-fluoro-1H-indol-3-yl)-5,6-dihydropyridin-1(2H)-yl)ethyl)-3,4-dihydro-1H-isochromene-6-carboxamide L021552 1-[2-(4-(6-Fluoro-1H-indol-3yl-)-3,6-dihydro-1(2H)-pyridinyl)ethyl]-3,4-dihydro-1H-2-benzopyran-6-carboxamide SCHEMBL6811345 [ Show all ]
Inchi Key	AYGLZYIWAZBQDC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
PubChem CID	9802187
ChEMBL	CHEMBL83617
IUPHAR	N/A
BindingDB	50145347
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	203.0 nM	PMID17434731	BindingDB,ChEMBL
Ki	281.0 nM	PMID15109634, PMID16220969	BindingDB,ChEMBL

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