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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.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL376778
Molecular formula	C20H19N3O
IUPAC name	N-(4,6-diphenylpyrimidin-2-yl)-2-methylpropanamide
Molecular weight	317.392
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.1
Synonyms	BDBM50157654 N-(4,6-diphenylpyrimidin-2-yl)isobutyramide CTK3E2640 L023249 Propanamide, N-(4,6-diphenyl-2-pyrimidinyl)-2-methyl- D00WFU 820961-68-0 LUF-5737 SCHEMBL6502989 DTXSID50464193 [ Show all ]
Inchi Key	AGCKGTMTDBKSHH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H19N3O/c1-14(2)19(24)23-20-21-17(15-9-5-3-6-10-15)13-18(22-20)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,21,22,23,24)
PubChem CID	11381543
ChEMBL	CHEMBL376778
IUPHAR	N/A
BindingDB	50157654
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	8.87 nM	PMID21186795, PMID15588088	BindingDB,ChEMBL
Ki	8.9 nM	PMID15588088	BindingDB

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