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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	2-Cl-IB-Meca
Molecular formula	C18H18ClIN6O4
IUPAC name	(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Molecular weight	544.734
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.9
Synonyms	2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methylcarboxamide AC1MI03J C-Ibza-MU Chloro-IB-MECA, solid, >=98% (HPLC) DTXSID80167504 Namodenoson UNII-Z07JR07J6C (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide AM84557 CF-102 CS-5932 HY-12365 NCGC00025001-02 (2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide 1-[2-CHLORO-6-[[(3-IODOPHENYL)METHYL]AMINO]-9H-PURIN-9-YL]-1-DEOXY-N-METHYL-BETA-D-RIBOFURANURONAMIDE 2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide AB0047892 BDBM21221 DB12885 MLS002153535 SMR001230862 (2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide 2-chloro-N6-(3-iodobenzyl)adenosine-5-N-methylcarboxamide AK-60479 C1-IB-MECA CI-IB-MECA GTPL457 Namodenoson (USAN/INN) Z07JR07J6C 1-(2-Chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl-beta-D-Ribofuranuronamide 2Cl-IB-MECA AN-17022 CF-102(2-Cl-IB-MECA) D0U0KR J-009992 SB16983 (2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide 163042-96-4 2-Chloro-N6-(3-iodobenzyl)-adenosine-5 inverted exclamation marka-N-methyluronamide AC-27390 beta-D-Ribofuranuronamide, 1-(2-chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl- CHEMBL431733 DS-16397 MolPort-003-940-691 ST24034136 (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide AKOS022181265 CF 102 Cl-IB-MECA HMS2235L10 Namodenoson [USAN] ZINC3995845 1-[2-Chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-?-D-ribofuranuronamide 2-Chloro-N(6)-(3-iodobenzyl)-9-(5-(methylcarbamoyl)-beta-D-ribofuranosyl)adenine B6597 CF102 D11128 KB-276752 SCHEMBL1170028 (2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide [ Show all ]
Inchi Key	IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Inchi ID	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
PubChem CID	3035850
ChEMBL	CHEMBL431733
IUPHAR	457
BindingDB	21221
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	5.26 nM	PMID16487705	BindingDB,ChEMBL
Ki	99.0 nM	PMID12540233	BindingDB,ChEMBL
Ki	220.0 nM	PMID19375920, PMID15771421, PMID27933810, PMID18424135, PMID16518376	BindingDB,IUPHAR,ChEMBL
Ki	222.0 nM	PMID15341938, PMID17555308, PMID18255292, PMID18811138, PMID19879151, PMID18752961	BindingDB,ChEMBL
Ki	823.0 nM	PMID15481989	ChEMBL
Ki	890.0 nM	PMID17927167, PMID24077183, PMID18269230, PMID22257095	BindingDB,ChEMBL
Ki	1240.0 nM	PMID15341491, PMID12930138	ChEMBL

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