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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.
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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	1018830-98-2 SCHEMBL3974980 AKOS009122262 2-Amino-4-(3-trifluoromethyl-phenyl)-thiophene-3-carboxylic acid ethyl ester ZINC19231948 KB-272495 ACN-045603 CHEMBL404690 [ 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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