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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	5-hydroxytryptamine receptor 2A
Species	Rattus norvegicus (Rat)
Gene	Htr2a
Synonym	serotonin 5HT-2 receptor 5Ht-2 'D' receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5-HT2A receptor 5-HT-2A 5-HT-2 serotonin receptor 2A [ Show all ]
Disease	N/A for non-human GPCRs
Length	471
Amino acid sequence	MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNENVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENRKPLQLILVNTIPALAYKSSQLQVGQKKNSQEDAEQTVDDCSMVTLGKQQSEENCTDNIETVNEKVSCV
UniProt	P14842
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL322
IUPHAR	6
DrugBank	N/A

Ligand

Name	Mesulergine
Molecular formula	C18H26N4O2S
IUPAC name	(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
Molecular weight	362.492
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.4
Synonyms	2N-[4,7-dimethyl-(6aR,9S,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-2-dimethylaminosulfonamide AB01275438-01 CAS-64795-35-3 D0K5NZ Mesulergina N'-[(8alpha)-1,6-dimethylergolin-8-yl]-N,N-dimethylsulfuric diamide Sulfamide, N'-[(8a)-1,6-dimethylergolin-8-yl]-N,N-dimethyl- UNII-SML95FK06I 4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-amine-sulfonamide BDBM50024204 CHEMBL12314 DSSTox_RID_81540 Mesulergine [INN] NCGC00163168-03 1H-imidazo[4,5-c]pyridine derivative 72786-12-0 (mono-hydrochloride) BRD-K91336023-001-01-4 CTK2F7769 HMS2089G12 N''-4,7-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-yl)-N''-,N''-dimethyl-sulphonediamine SR-05000001430 Tox21_112023 3-(1,6-Dimethyl-8alpha-ergolinyl)-1,1-dimethylsulfamid AC1L2AKM CHEBI:73378 DSSTox_CID_26324 Mesulergina [INN-Spanish] NCGC00163168-01 ZINC4216874 (6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline Biomol-NT_000077 ChEMBL_10959 DTXSID3046324 Mesulerginum SCHEMBL292175 9-N,N-dimethylsulfamide-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline C18H26N4O2S CU-32085 LS-147708 N'-(1,6-Dimethylergolin-8alpha-yl)-N,N-dimethylsulfamide SR-05000001430-1 Tox21_112023_1 4,7-dimethyl-(6aR,9S,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-amino-N,N-dimethyl sulfonamide AC1Q6V4R DSSTox_GSID_46324 NCGC00163168-02 1,6-dimethyl-8a-(n,n-dimethylsulfamoylamino)ergoline 64795-35-3 BPBio1_001398 CQ 32085 GTPL206 Mesulerginum [INN-Latin] SML95FK06I [ Show all ]
Inchi Key	JLVHTNZNKOSCNB-YSVLISHTSA-N
Inchi ID	InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
PubChem CID	68848
ChEMBL	CHEMBL12314
IUPHAR	206
BindingDB	50024204
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	2.51189 nM	PMID8114677	IUPHAR
Ki	3.1 nM	PMID1347569	BindingDB
Ki	3.2 nM	PMID2795135	BindingDB
Ki	3.8 nM	PMID9225287	BindingDB
Ki	8.2 nM	PMID8510008	BindingDB

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