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Ligand

NameCHEMBL2181972
Molecular formulaC12H14N6O4
IUPAC name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purine-2-carbonitrile
Molecular weight306.282
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP-0.3
Synonyms2-cyano-N6-methyl adenosine
750644-43-0
BDBM50397726
Inchi KeyCFDILUOQELMYMS-JJNLEZRASA-N
Inchi IDInChI=1S/C12H14N6O4/c1-14-10-7-11(17-6(2-13)16-10)18(4-15-7)12-9(21)8(20)5(3-19)22-12/h4-5,8-9,12,19-21H,3H2,1H3,(H,14,16,17)/t5-,8-,9-,12-/m1/s1
PubChem CID10063737
ChEMBLCHEMBL2181972
IUPHARN/A
BindingDB50397726
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 4
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GLASS IDNameUniProtGeneSpeciesLength
40530Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
40532Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
40531Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
443288Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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