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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	CHEMBL127411
Molecular formula	C20H22N2O3S
IUPAC name	(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol
Molecular weight	370.467
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.9
Synonyms	(4S,5S)-4-Dimethylamino-1-(toluene-4-sulfonyl)-1,3,4,5-tetrahydro-benzo[cd]indol-5-ol 1-Tosyl-4alpha-(dimethylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-5beta-ol BDBM50106248 SCHEMBL7430504 4-Dimethylamino-1-(toluene-4-sulfonyl)-1,3,4,5-tetrahydro-benzo[cd]indol-5-ol
Inchi Key	OVDROBGSEQOKQB-ICSRJNTNSA-N
Inchi ID	InChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)26(24,25)22-12-14-11-18(21(2)3)20(23)16-5-4-6-17(22)19(14)16/h4-10,12,18,20,23H,11H2,1-3H3/t18-,20-/m0/s1
PubChem CID	6918601
ChEMBL	CHEMBL127411
IUPHAR	N/A
BindingDB	50106248
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	3100.0 nM	PMID11689074	BindingDB,ChEMBL

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