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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	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	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 API0004010 UNII-BGL0JSY5SI BRD-K68867920-001-05-2 Co-Quetiapine 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 SR-01000759335-5 BC219347 W-5151 CAS-111974-69-7 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) AN-12155 Tox21_111537 BGL0JSY5SI ZM 204,636 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 AS-35258 URKOMYMAXPYINW-UHFFFAOYSA- C07397 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 SR-01000759335-7 BCP23508 ZD5077 CCG-213347 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) AN-16952 Tox21_111537_1 BIDD:GT0279 ZM-204636 CHEMBL716 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 SR-01000759335 BBL029071 URKOMYMAXPYINW-UHFFFAOYSA-N C21H25N3O2S 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 STL373578 BDBM50095890 ZINC19632628 CHEBI:8707 [ 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	<1000.0 nM	MedChemComm, (2012) 3:5:580	ChEMBL
Ki	1109.0 nM	PMID18059438	PDSP
Ki	2050.0 nM	PMID8935801	PDSP,BindingDB

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