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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	ethyl 2-amino-4-(3-(trifluoromethyl)phenyl)thiophene-3-carboxylate
Molecular formula	C14H12F3NO2S
IUPAC name	ethyl 2-amino-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
Molecular weight	315.31
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.5
Synonyms	KB-272495 ACN-045603 CHEMBL404690 1018830-98-2 SCHEMBL3974980 AKOS009122262 2-Amino-4-(3-trifluoromethyl-phenyl)-thiophene-3-carboxylic acid ethyl ester ZINC19231948 [ Show all ]
Inchi Key	AFZMELADLMEJDJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H12F3NO2S/c1-2-20-13(19)11-10(7-21-12(11)18)8-4-3-5-9(6-8)14(15,16)17/h3-7H,2,18H2,1H3
PubChem CID	28104938
ChEMBL	CHEMBL404690
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	7.8 %	PMID17980606	ChEMBL
ED50	9.4 uM	PMID17980606	ChEMBL
Inhibition	93.0 %	PMID17980606	ChEMBL

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