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Ligand

NameCHEMBL603373
Molecular formulaC22H31N5O6
IUPAC name3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one
Molecular weight461.519
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP1.6
SynonymsBDBM50368253
Inchi KeyFTDMBMYJUDDWSO-SQMXWIIPSA-N
Inchi IDInChI=1S/C22H31N5O6/c1-22(2)10-3-4-11(12(22)7-10)13(29)5-6-32-21-25-18(23)15-19(26-21)27(9-24-15)20-17(31)16(30)14(8-28)33-20/h9-12,14,16-17,20,28,30-31H,3-8H2,1-2H3,(H2,23,25,26)/t10?,11?,12?,14-,16-,17-,20?/m0/s1
PubChem CID46874411
ChEMBLCHEMBL603373
IUPHARN/A
BindingDB50368253
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
86647Adenosine receptor A1P47745ADORA1Cavia porcellus (Guinea pig)326

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