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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL224097
Molecular formula	C25H24ClFN4O2
IUPAC name	ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
Molecular weight	466.941
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.7
Synonyms	BDBM50176828 ethyl 4-(3-fluorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Inchi Key	ANTKSEOWKXCTTM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H24ClFN4O2/c1-2-33-25(32)21-14-29-24-20(23(21)28-12-11-17-7-6-10-19(27)13-17)15-30-31(24)16-22(26)18-8-4-3-5-9-18/h3-10,13-15,22H,2,11-12,16H2,1H3,(H,28,29)
PubChem CID	11619688
ChEMBL	CHEMBL224097
IUPHAR	N/A
BindingDB	50176828
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	31.62 nM	PMID16279775	ChEMBL

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