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GLASS

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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	L-Hyoscyamine
Molecular formula	C17H23NO3
IUPAC name	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Molecular weight	289.375
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.8
Synonyms	.beta.-Phenyl-.gamma.-oxypropionsaeure-tropyl-ester NCGC00015026-07 5908-99-6 NCGC00093951-01 AC1Q3ZKH NCGC00161600-03 BBL033747 Prestwick3_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt) SMP1_000031 CHEMBL195 SR-01000075162 H 9002 Tropic acid, 3-.alpha.-tropanyl ester IDI1_000558 (.+/-.)-Tropyl tropate LP00567 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester) NCGC00015026-10 A0754 NCGC00093951-04 AN-41608 NSC_3661 Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester SBI-0050031.P005 BSPBio_000350 Spectrum2_000094 CTK4J4465 SR-01000075162-13 HMS3373B22 UPCMLD-DP018:001 KBio2_004207 L-Hyoscyamine, analytical standard (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate MolPort-001-779-638 NCGC00015026-05 2-Phenylhydracrylic Acid 3-A-Tropanyl Ester NCGC00015026-13 AC-15995 NCGC00161600-01 Atropine,(-) Prestwick1_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-, sulfate (2:1) SCHEMBL2813 CCG-204138 Spectrum5_000545 DL -Hyoscyamine Tox21_500567 HYOSCYAMINE HCl KBioGR_002450 (.+/-.)-Atropine Lopac0_000042 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol (.+/-.)-tropate NCGC00015026-08 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate # NCGC00093951-02 AKOS009031432 NCGC00261252-01 BDBM86231 Q-200659 BPBio1_000386 SPBio_000048 SR-01000075162-1 HMS3261B16 Tropine DL-tropate KBio1_000558 L-Hyoscyamine hydrobromide (8-methyl-8-azabicy-clo[3.2.1]oct-3-yl) 3-hydroxy-2-phenylpropanoate MCULE-9094179165 NCGC00015026-03 2-Phenyl-3-hydroxypropionic acid tropane-3-yl ester NCGC00015026-11 AB00514677 NCGC00094699-01 Atropine sulfate Oprea1_442738 Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)- SC-19273 BSPBio_001874 Spectrum3_000307 Daturine SR-01000075162-2 HMS3652A17 KBio2_006775 L001264 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate NCGC00015026-06 51-55-8 NCGC00015026-14 AC1L1GFK NCGC00161600-02 Atropisol (Salt/Mix) Prestwick2_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]- SDCCGMLS-0066623.P001 CHEBI:104243 Spectrum_001159 EU-0100567 TR-031981 I06-0059 KBioSS_001639 (.+/-.)-Hyoscyamine Lopac0_000567 .alpha.-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo- 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate NCGC00015026-09 NCGC00093951-03 alpha-[hydroxymethyl]benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester NINDS_000558 Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester RKUNBYITZUJHSG-UHFFFAOYSA-N BRD-A93739713-065-03-5 SPBio_002569 CHEMBL9751 SR-01000075162-12 HMS3372F19 UPCMLD-DP018 KBio2_001639 L-Hyoscyamine, >=98% (TLC), powder (8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate MFCD00022622 NCGC00015026-04 2-Phenylhydracrylic acid 3-.alpha.-tropanyl ester NCGC00015026-12 AB00514677_07 NCGC00094699-02 Atropine sulfate monohydrate Prestwick0_000565 Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)- SC-22805 CAS_51-55-8 Spectrum4_001813 DivK1c_000558 STL374102 hyoscyamine KBio3_001374 L988 (S)-alpha-(Hydroxymethyl)benzeneacetic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester [ Show all ]
Inchi Key	RKUNBYITZUJHSG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
PubChem CID	3661
ChEMBL	CHEMBL9751
IUPHAR	N/A
BindingDB	86231
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	7000.7 nM	Elliot & Kent, PMID1989	PDSP

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