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GLASS

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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	CHEMBL286739
Molecular formula	C13H16ClN5O3
IUPAC name	(1R,2R,3S,4R,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
Molecular weight	325.753
Hydrogen bond acceptor	7
Hydrogen bond donor	4
XlogP	0.2
Synonyms	(1R,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9-yl)-1-hydroxymethyl-bicyclo[3.1.0]hexane-2,3-diol BDBM50100425 N-Methyl-2-chloro-9-[(1beta)-3alpha,4alpha-dihydroxy-5beta-(hydroxymethyl)bicyclo[3.1.0]hexane-2beta-yl]-9H-purine-6-amine
Inchi Key	FPCPEWCTMNCASH-XEMBYONJSA-N
Inchi ID	InChI=1S/C13H16ClN5O3/c1-15-10-6-11(18-12(14)17-10)19(4-16-6)7-5-2-13(5,3-20)9(22)8(7)21/h4-5,7-9,20-22H,2-3H2,1H3,(H,15,17,18)/t5-,7-,8+,9+,13+/m1/s1
PubChem CID	44276349
ChEMBL	CHEMBL286739
IUPHAR	N/A
BindingDB	50100425
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	>10.0 %	PMID27933810	ChEMBL
Ki	<10000.0 nM	PMID27933810	BindingDB,ChEMBL

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