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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	IB-MECA
Molecular formula	C18H19IN6O4
IUPAC name	(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
Molecular weight	510.292
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	0.9
Synonyms	EX-A2514 J-008958 N6-(3-iodobenzyl)-5''-N-methylcarboxamidoadenosine Piclidenoson (USAN/INN) (2S,3S,4R,5R)-3,4-dihydroxy-5-(6-((3-iodobenzyl)amino)-9H-purin-9-yl)-N-methyltetrahydrofuran-2-carboxamide SI-615 (3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide 3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide AK340998 beta-D-Ribofuranuronamide, 1-deoxy-1-(6-(((3-iodophenyl)methyl)amo)-9H-purin-9-yl)-N-methyl- CS-5048 D0Y6ZK HUJXGQILHAUCCV-MOROJQBDSA-N MolPort-003-941-777 NCGC00024978-02 RPR-113090 (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide ZINC3811810 1-Deoxy-1-[6-[((3-Iodophenyl)methyl)amino]-9H-purin-9-yl]-N-methyl-\|A-D-ribofuranuronamide 30679UMI0N AOB5361 CF-101; IB-MECA; Piclidenoson DB05511 IB-MECA, solid, >=98% (HPLC) N(6)-(3-Iodobenzyl)adenosine-5'-N-methyluronamide NCGC00024978-05 SC-41757 (2S,3S,4R,5R)-5-{6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide 152918-18-8 AC1L3X3V b-D-Ribofuranuronamide,1-deoxy-1-[6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-N-methyl- GTPL422 LS-184434 N6-(3-Iodobenzyl)adenosine-5 inverted exclamation marka-N-methyluronamide Piclidenoson [USAN] (2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-N-methyltetrahydrofuran-2-carboxamide SMR001230772 (N-6-(3-iodobenzyl)adenosine-5''-N-methyluronamide 3-IB-Meca AKOS024456363 CF 101 CTK8E8477 D10971 HY-13591 N(6)-(3-iodo-benzyl)adenosine-5'-N-methyluronamide NCGC00024978-03 RT-013304 (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide 1-Deoxy-1-[6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-N-methyl-?-D-ribofuranuronamide API0005162 Cf101 DTXSID50165158 IBMECA N(6)-Ibamu piclidenoson (2R,3R,4S,5S)-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide;CF 101 SCHEMBL465039 (3R,4S,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide 215462-30-9 Adenosine, N(6)-[3-iodobenzyl]-4'-methylcarbamoyl-4'-dehydroxymethyl- BDBM50118812 CHEMBL119709 HMS2234I04 MLS002153391 N6-(3-Iodobenzyl)adenosine-5'-N-methyluronamide REGID_for_CID_123683 (2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide UNII-30679UMI0N 1-Deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide 3-iodobenzyl-5'-N-methylcarboxamidoadenosine AN-16662 CF-101 D03VTU N(6)-(3-iodobenzyl)-5'-N-methylcarboxamidoadenosine NCGC00024978-04 SB16936 (2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide 1-deoxy-1-[6-[[(3-iodophenyl)methyl]amino]-9h-purin-9-yl]-n-methyl-beta-d-ribofuranuronamide AS-16876 CHEBI:73286 [ Show all ]
Inchi Key	HUJXGQILHAUCCV-MOROJQBDSA-N
Inchi ID	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
PubChem CID	123683
ChEMBL	CHEMBL119709
IUPHAR	422
BindingDB	50118812
DrugBank	DB05511
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

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

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