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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	quetiapine
Molecular formula	C21H25N3O2S
IUPAC name	2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
Molecular weight	383.51
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.1
Synonyms	SR-01000759335-7 BCP23508 ZD5077 CCG-213347 D0F9KL ETH065 HSDB 7557 M872 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol NCGC00095911-06 2-{2-[4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol 4769-EP2308870A2 SCHEMBL7932 AC1L1JE6 AN-16952 Tox21_111537_1 BIDD:GT0279 ZM-204636 CHEMBL716 DB01224 FT-0658790 InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 MolPort-002-506-329 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol NSC-758918 4769-EP2272841A1 Quetiapine [INN:BAN] 74Q697 Seroquel (TN) SR-01000759335 BBL029071 URKOMYMAXPYINW-UHFFFAOYSA-N C21H25N3O2S CTK8F1296 DSSTox_RID_77073 HMS2231O11 L001200 2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol NCGC00095911-03 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol Pharmakon1600-01505187 4769-EP2301936A1 SBI-0206776.P001 AB00640033_11 STL373578 BDBM50095890 ZINC19632628 CHEBI:8707 D0H7KF Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)- HY-14544 MLS001165710 2-(2-(4-dibenzo[b,f]-[1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol Norsic 2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol Quetiapine (INN) Seroquel AKOS003588973 API0004010 UNII-BGL0JSY5SI BRD-K68867920-001-05-2 Co-Quetiapine DSSTox_CID_3546 GTPL50 KB-80284 11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine MRF-0000010 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol NSC758918 4769-EP2275420A1 quetiapinum AB00640033-09 SMR000550491 SR-01000759335-5 BC219347 W-5151 CAS-111974-69-7 D08456 DTXSID9023546 HMS3372B05 LS-172170 2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol NCGC00095911-04 2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0;{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol quetiapina 4769-EP2308867A2 SC-19077 AB00640033_12 AN-12155 Tox21_111537 BGL0JSY5SI ZM 204,636 Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]- I06-1980 (E)-2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol MLS001195658 2-(2-(4-dibenzo[b,f][1,4] thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol Norsic (TN) 4769-EP2272537A2 Quetiapine fumarate Seroquel (Fumarate) AS-35258 URKOMYMAXPYINW-UHFFFAOYSA- C07397 CS-1171 DSSTox_GSID_23546 HMS2093K06 Ketipinor (TN) 111974-69-7 NCGC00095911-01 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol PD-172760 4769-EP2298731A1 RT-015180 AB00640033-10 SPECTRUM1505187 [ Show all ]
Inchi Key	URKOMYMAXPYINW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
PubChem CID	5002
ChEMBL	CHEMBL716
IUPHAR	50
BindingDB	50095890
DrugBank	DB01224
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	117.8 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	31.0 nM	PMID11132243	PDSP,BindingDB
Ki	33.6 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	63.1 nM	PMID17880057	ChEMBL
Ki	82.0 nM	PMID11170639	BindingDB,ChEMBL
Ki	96.0 nM	PMID8935801	PDSP,BindingDB
Ki	100.0 nM	PMID8935801	IUPHAR
Ki	100.0 - 398.107 nM	PMID12629531, PMID12176106	IUPHAR
Ki	101.0 nM	PMID12629531, PMID22268448	PDSP,BindingDB,ChEMBL
Ki	110.0 nM	http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6	PDSP
Ki	120.0 nM	PMID14998318	BindingDB,ChEMBL
Ki	135.0 nM	http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6	PDSP
Ki	169.824 nM	http://www.nature.com/tpj/journal/v6/n1/pdf/6500342a.pdf	PDSP
Ki	200.0 nM	http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6	PDSP
Ki	202.0 nM	, None	BindingDB,ChEMBL
Ki	220.0 nM	PMID18595716	PDSP,BindingDB,ChEMBL
Ki	427.0 nM	PMID12176106	PDSP,BindingDB
Ki	636.0 nM	PMID8997630	PDSP,BindingDB
Ki	1000.0 nM	MedChemComm, (2012) 3:5:580	ChEMBL
Ki	2500.0 nM	PMID9015795	PDSP,BindingDB