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GPCR

Name	Alpha-1B adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA1B
Synonym	alpha1B-adrenoceptor alpha1B-adrenergic receptor Alpha-1B adrenoreceptor Alpha-1B adrenoceptor alpha 1B-adrenoreceptor alpha 1B-adrenoceptor adrenergic receptor adrenergic alpha 1B receptor [ Show all ]
Disease	Psychiatric disorder Hypertension Exogenous obesity Attention deficit hyperactivity disorder
Length	520
Amino acid sequence	MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFVRILGCQCRGRGRRRRRRRRRLGGCAYTYRPWTRGGSLERSQSRKDSLDDSGSCLSGSQRTLPSASPSPGYLGRGAPPPVELCAFPEWKAPGALLSLPAPEPPGRRGRHDSGPLFTFKLLTEPESPGTDGGASNGGCEAAADVANGQPGFKSNMPLAPGQF
UniProt	P35368
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T29500
ChEMBL	CHEMBL232
IUPHAR	23
DrugBank	BE0000575

Ligand

Name	zotepine
Molecular formula	C18H18ClNOS
IUPAC name	2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
Molecular weight	331.858
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.8
Synonyms	Zotepina [INN-Spanish] 2-Chloro-11-(2-dimethylaminoethoxy)-dibenzo(b,f)thiepine 5-17-04-00588 (Beilstein Handbook Reference) AS-12557 CCG-220422 DB09225 Ethanamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- L000902 NCGC00182081-04 Tox21_113135 2-((8-Chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethylethanamine 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine Zotepine (JAN/INN) 2-[(8-Chlorodibenzo(Z)[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine AC1L1L0W BDBM35255 CHEMBL285802 DSSTox_GSID_23756 HDOZVRUNCMBHFH-UHFFFAOYSA- Majorpin Setous UNII-U29O83JAZW ZOT 2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin [German] Zotepinum 26615-21-4 AOB5032 C18H18ClNOS D0T6QX Engramon I06-0493 NCGC00182081-02 SR-01000872710-1 Zotepina [Spanish] 2-chloro-11-(2-dimethylaminoethoxy)dibenzo(b,f)thiepine 615Z214 B7563 CHEBI:32316 DIBENZO(b,f)THIEPIN, 2-CHLORO-11-(2-(DIMETHYLAMINO)ETHOXY)- FT-0655460 Lodopin Nipolept Tox21_113135_1 2-((8-Chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethylethylamine 2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N,N-dimethylethanamine Zotepine [INN:BAN:JAN] 2-[(8-chlorodibenzo[b,f]-thiepin-10-yl)oxy]-N,N-dimethylethanamine ACM26615214 BG0572 Compound-4 DSSTox_RID_77187 HDOZVRUNCMBHFH-UHFFFAOYSA-N MFCD00868143 Setous (TN) ZINC2264 Zotepina 2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin Zotepinum [INN-Latin] API0007219 CAS-26615-21-4 Ethanamine, 2-((8-chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl- InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 NCGC00182081-03 TL8002119 2-[(3-chloro-5-benzo[b][1]benzothiepinyl)oxy]-N,N-dimethylethanamine A818524 BCP06661 DSSTox_CID_3756 GTPL103 LS-61385 SCHEMBL114409 U29O83JAZW 2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine 2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin Zotepine [INN:JAN] 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine AKOS005066198 BRN 1435710 D01321 DTXSID9023756 HMS3713E06 MolPort-003-986-686 SR-01000872710 Zoleptil [ Show all ]
Inchi Key	HDOZVRUNCMBHFH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
PubChem CID	5736
ChEMBL	CHEMBL285802
IUPHAR	103
BindingDB	35255
DrugBank	DB09225
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	5.0 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP

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