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GLASS

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GPCR

Name	Adenosine receptor A1
Species	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

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	CF-101; IB-MECA; Piclidenoson 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 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- CTK8E8477 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 Cf101 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 CHEMBL119709 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 D03VTU 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 CHEBI:73286 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 CS-5048 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- [ 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
EC50	31.62 nM	MedChemComm, (2014) 5:2:192	ChEMBL
Ki	3.7 nM	PMID10212124	BindingDB
Ki	3.73 nM	PMID10212124	ChEMBL
Ki	3.98 nM	PMID16487705	BindingDB,ChEMBL
Ki	20.0 nM	PMID12540233	BindingDB,ChEMBL
Ki	49.0 nM	PMID18424135	BindingDB
Ki	49.3 nM	PMID18424135	ChEMBL
Ki	51.0 nM	PMID15341938, PMID15771421, PMID18811138, PMID16518376, PMID26356532, PMID19879151	BindingDB,IUPHAR,ChEMBL
Ki	51.2 nM	PMID15341938	ChEMBL
Ki	54.0 nM	PMID15341491, PMID15481989	BindingDB,ChEMBL
Ki	700.0 nM	PMID27933810	BindingDB,ChEMBL

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