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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 2A
Species	Homo sapiens (Human)
Gene	HTR2A
Synonym	5-HT-2 serotonin receptor 2A serotonin 5HT-2 receptor 5-HT-2A 5-HT2A receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5Ht-2 'D' receptor [ Show all ]
Disease	Depression Unspecified Diabetes Erythropoietic porphyria Fibromyalgia Sleep disorders Schizophrenia Psychiatric disorder Pancreatitis Mood disorder Migraine Hemorrhoids Glaucoma Central nervous system disease Cardiovascular disorder Addiction Schizophrenia; Sleep maintenance insomnia Alcohol use disorders Anxiety disorder [ Show all ]
Length	471
Amino acid sequence	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProt	P28223
Protein Data Bank	6a93, 6a94
GPCR-HGmod model	P28223
3D structure model	This structure is from PDB ID 6a93.
BioLiP	BL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target Database	T32060
ChEMBL	CHEMBL224
IUPHAR	6
DrugBank	BE0000451

Ligand

Name	Roxindole
Molecular formula	C23H26N2O
IUPAC name	3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol
Molecular weight	346.474
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	4.6
Synonyms	AC1L55YV D01GEB NCGC00025216-02 roxindolum 119742-13-1 (mesylate) BDBM50002173 DSSTox_RID_80082 PDSP2_001376 Tox21_110955 108050-82-4 (mono HCL) 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol L001062 Roxindole [INN] ZINC1548439 118372-EP2298764A1 AC1Q7AGH DSSTox_CID_23895 NCGC00025216-03 SCHEMBL49673 3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol CAS-112192-04-8 DTXSID5043895 roxindol Tox21_110955_1 112192-04-8 3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol CHEMBL431367 NCGC00025216-01 roxindole[inn] 118372-EP2298765A1 AJ-26886 DSSTox_GSID_43895 PDSP1_001392 Tocris-1559 100239-55-2 (x HCl) 3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridylbutyl)indol-5-ol 43227SMS0O CHEBI:48558 GTPL52 UNII-43227SMS0O 118372-EP2275420A1 [ Show all ]
Inchi Key	HGEYJZMMUGWEOT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
PubChem CID	219050
ChEMBL	CHEMBL431367
IUPHAR	52
BindingDB	50002173
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	6.30957 nM	PMID12388666	IUPHAR
Ki	6.60693 nM	PMID12388666	PDSP
Ki	6.61 nM	PMID12388666	BindingDB

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