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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	Bivalent derivative, 18
Molecular formula	C25H35N7O9
IUPAC name	N-[5-[2-[2-[2-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
Molecular weight	577.595
Hydrogen bond acceptor	14
Hydrogen bond donor	8
XlogP	-1.4
Synonyms	N-[5-(1-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-12-hydroxy-4,7-dioxa-1,10-diazadodecan-12-yl)-2-hydroxyphenyl]formamide BDBM25399 CHEMBL493489
Inchi Key	WOQFITNYMZQCRI-NDIYSDBASA-N
Inchi ID	InChI=1S/C25H35N7O9/c33-11-19-21(37)22(38)25(41-19)32-13-30-20-23(28-12-29-24(20)32)27-4-6-40-8-7-39-5-3-26-10-18(36)15-1-2-17(35)16(9-15)31-14-34/h1-2,9,12-14,18-19,21-22,25-26,33,35-38H,3-8,10-11H2,(H,31,34)(H,27,28,29)/t18?,19-,21-,22-,25-/m1/s1
PubChem CID	25023953
ChEMBL	CHEMBL493489
IUPHAR	N/A
BindingDB	25399
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	1907.0 nM	PMID18783211	BindingDB

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