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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.
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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	3-(4-bromobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
Molecular formula	C14H12BrNOS
IUPAC name	(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-bromophenyl)methanone
Molecular weight	322.22
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.5
Synonyms	223423-37-8 Oprea1_311880 AKOS033654536 ZINC415528 (2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-bromophenyl)methanone CHEMBL58748 Oprea1_605692 ASN 04364367 2-Amino-3-(4-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene MolPort-008-505-058 AC1LHAGC Z1901070831 [ Show all ]
Inchi Key	AGAHDIGCNBCTPK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H12BrNOS/c15-9-6-4-8(5-7-9)13(17)12-10-2-1-3-11(10)18-14(12)16/h4-7H,1-3,16H2
PubChem CID	859629
ChEMBL	CHEMBL58748
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
AE Score	62.0 %	PMID11784142	ChEMBL
Inhibition	20.0 %	PMID11784142	ChEMBL
Response	31.0 %	PMID10987425	ChEMBL
Response	53.0 %	PMID10987425	ChEMBL
Response	72.0 %	PMID10987425	ChEMBL

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