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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	Sch 58261
Molecular formula	C18H15N7O
IUPAC name	4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Molecular weight	345.366
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.4
Synonyms	2-Furan-2-yl-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine(SCH 58261) 7-(2-phenylethyl)-5-amino-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine AS-16830 CHEBI:93424 DB-043446 HY-19533 MolPort-003-983-679 s8104 Tox21_501259 4309023MAH AJ-08272 BDBM50048466 CS-5639 FT-0643554 KS-00000H1R NCGC00261944-01 Sch-58261 ZB000632 160098-96-4 2-(Furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 5-amino-7-(phenylethyl)-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine AN-17000 C-35635 D0J8LD HMS3263L20 LS-184256 PF-1913539 SP-341 [3H]SCH 58261 4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine 7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(2-phenylethyl)- B6995 DTXSID80166799 J-009674 NCGC00092350-01 UNII-4309023MAH AK-60772 BN0475 CTK8E9527 GTPL403 L000548 PDSP1_001199 Sch58261 ZINC6170 2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo [1,5-c]pyrimidin-5-amine 2-Furan-2-yl-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine AOB5053 CCG-222563 D0S6KU HMS3268F20 MFCD00933778 RT-015677 ST24039655 AC1L423J BCP14638 CHEMBL17127 EX-A1464 KB-275290 NCGC00092350-02 SCH 58261, >=98% (HPLC), solid UTLPKQYUXOEJIL-UHFFFAOYSA-N 2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 5-Amino-7-(2-phenylethyl)-2-(2-furyl)-pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine AKOS022181216 BRD-K81225797-001-01-5 D07ESH GTPL431 LP01259 PDSP2_001183 SCHEMBL537287 [3H]-SCH 58261 [ Show all ]
Inchi Key	UTLPKQYUXOEJIL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
PubChem CID	176408
ChEMBL	CHEMBL17127
IUPHAR	431, 403
BindingDB	50048466
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	287.0 nM	PMID15149696, PMID11809867, PMID9933143	PDSP,BindingDB,ChEMBL
Ki	287.0 nM	PMID15149696	BindingDB
Ki	463.0 nM	PMID15163184	BindingDB,ChEMBL
Ki	501.187 - 794.328 nM	PMID8300561, PMID9933143, PMID16518376	IUPHAR
Ki	549.0 nM	PMID22204739, PMID9622554, PMID24164628, PMID11754583	BindingDB,ChEMBL
Ki	594.1 nM	PMID20303771	BindingDB,ChEMBL

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