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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL108552
Molecular formula	C25H31FN4O5S
IUPAC name	4-[5-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)pentanoyl]benzenesulfonyl fluoride
Molecular weight	518.604
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.8
Synonyms	BDBM50120223 omega-(1-Propyl-2,6-dioxo-8-cyclohexyl-2,3,6,7-tetrahydro-1H-purine-3-yl)-4'-(fluorosulfonyl)valerophenone 4-[5-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-yl)-pentanoyl]-benzenesulfonyl fluoride
Inchi Key	AHPJUSSESRHGJN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)
PubChem CID	10481731
ChEMBL	CHEMBL108552
IUPHAR	N/A
BindingDB	50120223
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	16.8 nM	PMID12372528	ChEMBL
IC50	17.0 nM	PMID12372528	BindingDB
Kd	0.31 nM	PMID12372528	ChEMBL
Kd	0.31 nM	PMID12372528	BindingDB
Kd	0.4 nM	PMID12372528	BindingDB
Kd	0.4 nM	PMID12372528	ChEMBL
Loss	56.0 %	PMID12372528	ChEMBL
Loss	78.0 %	PMID12372528	ChEMBL

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