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GLASS

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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	CHEMBL119800
Molecular formula	C24H25N3O2
IUPAC name	3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxy-N-(4-pyridin-4-ylphenyl)benzamide
Molecular weight	387.483
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.8
Synonyms	3-[(Z)-3-(Dimethylamino)-1-propenyl]-4-methoxy-N-[4-(4-pyridinyl)phenyl]benzamide 3-((E)-3-Dimethylamino-propenyl)-4-methoxy-N-(4-pyridin-4-yl-phenyl)-benzamide 3-[(E)-3-(Dimethylamino)-1-propenyl]-4-methoxy-N-[4-(4-pyridinyl)phenyl]benzamide BDBM50060516
Inchi Key	AAFLHUGZAQQWED-SNAWJCMRSA-N
Inchi ID	InChI=1S/C24H25N3O2/c1-27(2)16-4-5-20-17-21(8-11-23(20)29-3)24(28)26-22-9-6-18(7-10-22)19-12-14-25-15-13-19/h4-15,17H,16H2,1-3H3,(H,26,28)/b5-4+
PubChem CID	10643939
ChEMBL	CHEMBL119800
IUPHAR	N/A
BindingDB	50060516
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	23.0 -	PMID9357521	ChEMBL
Ki	13.6 nM	PMID9357521	BindingDB,ChEMBL
Ki	18.8 nM	PMID9357521	ChEMBL
Ki	19.0 nM	PMID9357521	BindingDB

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