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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	Abt-418
Molecular formula	C9H14N2O
IUPAC name	3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
Molecular weight	166.224
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	1.2
Synonyms	AC1L3OPH Isoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)- UNII-B9I6MZL7BW component ILLGYRJAYAAAEW-QMMMGPOBSA-N 3-Methyl-5-((S)-1-methyl-pyrrolidin-2-yl)-isoxazole C9H14N2O KB-74388 (S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidinium 3-Methyl-5-(1methyl-2(S)-pyrrolidinyl)isoxazole Abt 418 DTXSID10163711 NCGC00165725-02 (S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole AKOS006273438 Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, (S)- ZINC3786099 3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole CHEMBL274525 LS-173303 (s)-3-methyl-5-(1-methyl-2-pyrrolidinyl) isoxazole 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole ILLGYRJAYAAAEW-QMMMGPOBSA-N SCHEMBL194161 147402-53-7 BDBM50035398 Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]- 3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole D09ADT NCGC00165725-01 (S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole [ Show all ]
Inchi Key	ILLGYRJAYAAAEW-QMMMGPOBSA-N
Inchi ID	InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
PubChem CID	119380
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50035398
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID7518514	BindingDB

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