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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	NECA
Molecular formula	C12H16N6O4
IUPAC name	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	308.298
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-0.7
Synonyms	100111-00-0 5 inverted exclamation mark -Ethylcarboxamido Adenosine 5'-N(Sup 6)-Ethylcarboxamidoadenosine Adenosine analog, 3 CHEBI:73284 HMS2234O07 N-ethyl-5'-carboxamidoadenosine Opera_ID_470 SCHEMBL16585523 (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 5''-N-Ethylcarboxamidoadenosine; D-NECA; NECAMolecular Formula: C12H16N6O4 74992-42-0 Adenosine-5-(N-ethylcarboxamide) CS-8131 MFCD00069195 NCGC00025260-03 [3H]adenosine-5'-(N-ethylcarboxamide) 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-?-D-ribofuranuronamide 5'-Ethylcarboxamido-adenosine AC-27392 BDBM21220 GTPL377 MolPort-023-276-191 NEC 110282-65-0 5 inverted exclamation marka-(N-Ethylcarboxamido)adenosine 5'-N-ETHYLCARBOXAMIDO-ADENOSINE Adenosine, N6-Ethyl-carboxamido HY-103173 N-Ethylcarboxamidoadenosine REGID_for_CID_448222 SMR000058759 (2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide 2ydv 5'-(N-Ethylcarboxamido)adenosine, powder 78647-50-4 AKOS024456749 D0K8ZZ MLS000069759 NCGC00025260-04 [3H]NECA 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide 5'-ethylcarboxamidoadenosine AC1L9LQM beta-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl- GTPL425 N-ETHYL-5'-CARBOXAMIDO ADENOSINE SC-97607 (2S,3S,4R)-5-(6-Aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide 1qy5 5 inverted exclamation marka-N-ethylcarboxamidoadenosine 5'-N-Ethylcarboxamidoadenosine Adenosine-5'-(N-ethylcarboxamide) CHEMBL464859 JADDQZYHOWSFJD-FLNNQWSLSA-N NCGC00025260-02 ZINC3995401 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 35920-39-9 5'-Ethylcarboxamido Adenosine 84272-21-9 b-D-Ribofuranuronamide,1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl- D0W1XA MLS002153347 NCGC00025260-05 [ Show all ]
Inchi Key	JADDQZYHOWSFJD-FLNNQWSLSA-N
Inchi ID	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
PubChem CID	448222
ChEMBL	CHEMBL464859
IUPHAR	377, 425
BindingDB	21220
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	>10.0 %	PMID27933810	ChEMBL
Ki	<10000.0 nM	PMID27933810	BindingDB,ChEMBL

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