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Ligand

NameCHEMBL437168
Molecular formulaC26H26ClN7O6
IUPAC name(2S,3S,4R,5R)-5-[6-[4-[2-(4-chloroanilino)-2-oxoethoxy]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight567.987
Hydrogen bond acceptor10
Hydrogen bond donor5
XlogP2.2
Synonyms(2S,3S,4R,5R)-5-(6-(4-(2-(4-chlorophenylamino)-2-oxoethoxy)phenylamino)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
BDBM50205580
1-deoxy-1-[6-{4-[(4-chloro-phenylcarbamoyl)-methoxy]-phenylamino}-9H-purin-9-yl]-N-ethyl-beta-D-ribofuranuronamide
Inchi KeyAAISMSDTIOVVDP-IMIIHFCZSA-N
Inchi IDInChI=1S/C26H26ClN7O6/c1-2-28-25(38)22-20(36)21(37)26(40-22)34-13-31-19-23(29-12-30-24(19)34)33-16-7-9-17(10-8-16)39-11-18(35)32-15-5-3-14(27)4-6-15/h3-10,12-13,20-22,26,36-37H,2,11H2,1H3,(H,28,38)(H,32,35)(H,29,30,33)/t20-,21+,22-,26+/m0/s1
PubChem CID44423813
ChEMBLCHEMBL437168
IUPHARN/A
BindingDB50205580
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
238Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
236Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
237Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
441676Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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