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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	CHEMBL595981
Molecular formula	C25H32ClN3O5S
IUPAC name	ethyl 2-amino-6-[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Molecular weight	522.057
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.9
Synonyms	(R)-Ethyl 2-amino-6-(2-(tert-butoxycarbonyl(methyl)-amino)-3-(4-chlorophenyl)propanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate BDBM50304471
Inchi Key	AHYKJBMMFFRXTG-GOSISDBHSA-N
Inchi ID	InChI=1S/C25H32ClN3O5S/c1-6-33-23(31)20-17-11-12-29(14-19(17)35-21(20)27)22(30)18(13-15-7-9-16(26)10-8-15)28(5)24(32)34-25(2,3)4/h7-10,18H,6,11-14,27H2,1-5H3/t18-/m1/s1
PubChem CID	46227373
ChEMBL	CHEMBL595981
IUPHAR	N/A
BindingDB	50304471
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Activity	92.9 %	PMID19751980	ChEMBL
EC50	9100.0 nM	PMID19751980	BindingDB,ChEMBL
Kd	1819.7 nM	PMID19751980	ChEMBL

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