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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	Homo sapiens (Human)
Gene	HTR2A
Synonym	5-HT-2 serotonin receptor 2A serotonin 5HT-2 receptor 5-HT-2A 5-HT2A receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5Ht-2 'D' receptor [ Show all ]
Disease	Depression Unspecified Diabetes Erythropoietic porphyria Fibromyalgia Sleep disorders Schizophrenia Psychiatric disorder Pancreatitis Mood disorder Migraine Hemorrhoids Glaucoma Central nervous system disease Cardiovascular disorder Addiction Schizophrenia; Sleep maintenance insomnia Alcohol use disorders Anxiety disorder [ Show all ]
Length	471
Amino acid sequence	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProt	P28223
Protein Data Bank	6a93, 6a94
GPCR-HGmod model	P28223
3D structure model	This structure is from PDB ID 6a93.
BioLiP	BL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target Database	T32060
ChEMBL	CHEMBL224
IUPHAR	6
DrugBank	BE0000451

Ligand

Name	MLS000756415
Molecular formula	C20H25N3O2
IUPAC name	N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	339.439
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.3
Synonyms	Ergoline-8-carboxamide, 9,10-didehydro-N-[1-(hydroxymethyl)propyl]-6-methyl-, [8.beta.(S)]- UNBRKDKAWYKMIV-UHFFFAOYSA-N AC1L1HI4 CAS_8226 HMS3369A11 NSC-186067 CHEMBL1597692 Methergin (Salt/Mix) SCHEMBL16092804 9,10-Didehydro-N-(.alpha.-(hydroxymethyl)propyl)-6-methyl-ergoline-8-.beta.-carboxamide BDBM86237 Ergoline-8.beta.-carboxamide, 9,10-didehydro-N-[(S)-1-(hydroxymethyl)propyl]-6-methyl- N-[.alpha.-(Hydroxymethyl)propyl]-D-lysergamide CHEBI:91798 L000928 NSC186067 4,6,6a,7,8,9-Hexahydro-9-[1-(hydroxymethyl)propylcarbamoyl]-7-methylindolo[4,3-fg]quinoline Ergoline-8-carboxamide, 9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8.beta.)- Methergine (Salt/Mix) SMR000528720 9,10-Didehydro-N-[(S)-1-(hydroxymethyl)propyl]-6-methylergoline-8.beta.-carboxamide BRD-A63667919-103-01-9 HMS2231B08 N-[1-(Hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide, [8.beta.(S)]- # MCULE-8879242487 NSC_8226 [ Show all ]
Inchi Key	UNBRKDKAWYKMIV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
PubChem CID	4140
ChEMBL	CHEMBL1597692
IUPHAR	N/A
BindingDB	86237
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	0.35 nM	PMID15322733	BindingDB
Ki	0.354813 nM	PMID15322733	PDSP

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