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GLASS

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GPCR

Name	5-hydroxytryptamine receptor 1A
Species	Homo sapiens (Human)
Gene	HTR1A
Synonym	5-HT-1A 5-HT1A serotonin receptor 1A 5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Gpcr18 ADRB2RL1 ADRBRL1 G-21 [ Show all ]
Disease	Urinary incontinence Generalized anxiety disorder Generalized anxiety disorder; Social phobia Hypertension Hypoactive sexual desire disorder Major depressive disorder Major depressive disorder; Episode; Anxiety Migraine Mood disorder Pain Parkinson's disease Premature ejaculation Psychiatric disorder Psychotic disorders Schizoaffective disorder; Schizophrenia Severe mood disorders Unspecified Female sexual dysfunction Eating disorder Schizophrenia Alzheimer disease Alzheimer disease; Peripheral sensory neuropathies; Lateral sclerosis Bulimia nervosa; Severe mood disorders Cervical dystonia; Spasm Cognitive disorders Anxiety disorder Depression Coronary artery disease [ Show all ]
Length	422
Amino acid sequence	MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProt	P08908
Protein Data Bank	N/A
GPCR-HGmod model	P08908
3D structure model	This predicted structure model is from GPCR-EXP P08908.
BioLiP	N/A
Therapeutic Target Database	T78709
ChEMBL	CHEMBL214
IUPHAR	1
DrugBank	BE0000291

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	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 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 2-(2-(4-dibenzo[b,f][1,4] thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol Norsic (TN) 4769-EP2272537A2 Quetiapine fumarate Seroquel (Fumarate) 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 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 AS-35258 URKOMYMAXPYINW-UHFFFAOYSA- C07397 CS-1171 DSSTox_GSID_23546 HMS2093K06 Ketipinor (TN) 111974-69-7 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 SR-01000759335-7 BCP23508 ZD5077 CCG-213347 D0F9KL ETH065 HSDB 7557 M872 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol NSC-758918 4769-EP2272841A1 Quetiapine [INN:BAN] 74Q697 Seroquel (TN) 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 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 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 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 STL373578 BDBM50095890 ZINC19632628 CHEBI:8707 D0H7KF Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)- HY-14544 MLS001165710 MRF-0000010 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol NSC758918 4769-EP2275420A1 quetiapinum AB00640033-09 SMR000550491 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 [ 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
Ki	79.43 nM	PMID17880057	ChEMBL
Ki	125.0 nM	PMID22268448	BindingDB,ChEMBL
Ki	230.0 nM	PMID18595716	PDSP,BindingDB,ChEMBL
Ki	251.189 - 316.228 nM	PMID9760039, PMID8935801	IUPHAR
Ki	300.0 nM	PMID11132243	PDSP,BindingDB
Ki	320.0 nM	PMID8935801	PDSP,BindingDB
Ki	431.0 nM	PMID18059438	PDSP
Ki	431.6 nM	PMID12629531	PDSP,BindingDB
Ki	830.0 nM	PMID11170639	BindingDB,ChEMBL
Ki	1000.0 nM	MedChemComm, (2012) 3:5:580	ChEMBL

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