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GLASS

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GPCR

Name	Beta-2 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB2
Synonym	beta-2 adrenergic receptor Gpcr7 beta2-adrenoceptor Adrb-2 ADRB2R ADRBR adrenergic receptor adrenoceptor beta 2, surface beta-2 adrenoreceptor Beta-2 adrenoceptor B2AR beta 2-AR [ Show all ]
Disease	Premature labour Premature ejaculation Obesity Neurogenic bladder dysfunction Hypertension Ocular hypertension Chronic obstructive pulmonary disease; Asthma Chronic obstructive pulmonary disease Chronic breathing disorders Cachexia Bronchodilator Bradycardia; Heart block Skin infections Unspecified Acute asthma Aging skin; Exacerbations of acute asthma Asthma; Chronic obstructive pulmonary disease Asthma [ Show all ]
Length	413
Amino acid sequence	MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL
UniProt	P07550
Protein Data Bank	3nya, 3ny9, 3ny8, 3d4s, 2rh1, 3pds, 4gbr, 4lde, 6mxt, 6csy, 5x7d, 5jqh, 5d6l, 5d5b, 5d5a, 4ldo, 4ldl, 4qkx
GPCR-HGmod model	P07550
3D structure model	This structure is from PDB ID 3nya.
BioLiP	BL0257082, BL0113951, BL0113950, BL0257084, BL0257085, BL0283869, BL0333729, BL0333730, BL0333731,BL0333732,BL0333733, BL0333734, BL0333735, BL0333736,BL0333737,BL0333738, BL0113952,BL0113953,BL0113954, BL0147310, BL0257081, BL0257080, BL0232997, BL0192129, BL0257083, BL0185746,BL0185747, BL0185745, BL0185743,BL0185744, BL0185742, BL0185740,BL0185741, BL0147311,BL0147312, BL0351701,BL0351703, BL0351702,BL0351704, BL0192128, BL0433200, BL0433199, BL0430930, BL0430929, BL0388810, BL0388809, BL0354449, BL0185748, BL0354450, BL0354451,BL0354452,BL0354453, BL0388807,BL0388808
Therapeutic Target Database	T24555, T52522
ChEMBL	CHEMBL210
IUPHAR	29
DrugBank	BE0000694

Ligand

Name	thiothixene
Molecular formula	C23H29N3O2S2
IUPAC name	(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
Molecular weight	443.624
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.8
Synonyms	P-4657B SMR000058396 (E)-Thiothixene Thiothixene [USAN] Tiotixene (JAN) BDBM78576 UNII-7318FJ13YJ cis-Thiothixene LS-153666 N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thiaxanthene-2-sulfonamide NSC-108165 PDSP1_000626 Thiothixene (USP) 2-(Dimethylsulfamoyl)-(9-(4-methyl-1-piperazinyl)propylidene)thioxanthene Thiothixine AC1LJ0FG Tiotixeno [INN-Spanish] CHEBI:9571 {2-(Dimethylsulfamoyl)-[9-(4-methyl-1-piperazinyl)propylidene]thiox} anthene CP-12,252-1 base GFBKORZTTCHDGY-UWVJOHFNSA-N MLS006010662 Navan Orbinamon SAM002589997 (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide Thiothixene Hydrochloride (base) 5591-45-7 Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (Z)- AOB5787 trans-N,N-Dimethyl-9-(3-(4-methyl-piperazinyl)propylidene)thioxanthene-2-sulfonamide cid_941651 D00374 HY-108324 N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulphonamide Navaron P-4657-B PDSP1_000038 T15560 (Z)-N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulfonamide Thiothixene, meets USP testing specifications 9H-Thioxanthene-2-sulfonamide, N, {N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-,} (Z)- Tiotixene [INN] BIDD:PXR0153 UNII-LF886533UR component GFBKORZTTCHDGY-UWVJOHFNSA-N CP 12252-1 DB01623 LS-153667 N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thioxanthene-2-sulfonamide NSC108165 PDSP2_000038 (9E)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide Thiothixene (Z) Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)- AKOS015850761 Tiotixenum CPD000058396 GTPL212 N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thiaxanthene-2-sulfonamide Navane P 4657B P-4657A SCHEMBL34305 (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide Thiothixene [USAN:BAN] 7318FJ13YJ Tiotixene AS-16925 trans-Thiothixene cis-N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide D0E0LQ Lopac0_001144 N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide # NCGC00162353-01 PDSP1_000625 (Z)-Thiothixene Thiothixene, United States Pharmacopeia (USP) Reference Standard 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]- Tiotixeno CCG-205218 ZINC30690433 CP-12,252-1 DTXSID2091542 MLS000028463 N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide Opera_ID_626 PDSP2_000622 (9E)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide Thiothixene hydrochloride 3313-26-6 Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (E)- AN-18958 Tiotixenum [INN-Latin] CHEMBL1201 CS-7959 HMS2230F08 N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide Navane (TN) P-4657 B [ Show all ]
Inchi Key	GFBKORZTTCHDGY-UWVJOHFNSA-N
Inchi ID	InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
PubChem CID	941651
ChEMBL	CHEMBL1201
IUPHAR	212
BindingDB	78576
DrugBank	DB01623
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID8699	BindingDB

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