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Ligand

NameCHEMBL178644
Molecular formulaC23H23ClN6O4
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[[3-(3-hydroxyprop-1-ynyl)phenyl]methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight482.925
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP0.9
Synonyms(1S,2R,3S,4R,5S)-4-(6-(3-(3-hydroxyprop-1-ynyl)benzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
BDBM50163017
CHEMBL2112162
1N-methyl-4-{2-chloro-6-[3-(3-hydroxy-1-propynyl)benzylamino]-9H-9-purinyl}-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Inchi KeyINPIRGBAZWMHDG-LIGBSTKKSA-N
Inchi IDInChI=1S/C23H23ClN6O4/c1-25-21(34)23-9-14(23)16(17(32)18(23)33)30-11-27-15-19(28-22(24)29-20(15)30)26-10-13-5-2-4-12(8-13)6-3-7-31/h2,4-5,8,11,14,16-18,31-33H,7,9-10H2,1H3,(H,25,34)(H,26,28,29)/t14-,16-,17+,18+,23-/m1/s1
PubChem CID71449066
ChEMBLCHEMBL2112162
IUPHARN/A
BindingDB50163017
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: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
137489Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
137495Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
137493Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
137494Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
137490Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
137491Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
137492Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
447106Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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